GENERAL INFO

Title: Monoterpenes-52-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193050
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.593053341 Eh
Zero-point correction 0.233369 Eh
Thermal correction to Energy 0.244070 Eh
Thermal correction to Enthalpy 0.245014 Eh
Thermal correction to Gibbs Free Energy 0.197724 Eh
Sum of electronic and zero-point Energies -390.359684 Eh
Sum of electronic and thermal Energies -390.348983 Eh
Sum of electronic and thermal Enthalpies -390.348039 Eh
Sum of electronic and thermal Free Energies -390.395329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -0.1932 0.3197 0.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4912 -64.3915 -62.2705 -0.2973 0.5827 -0.0522

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Energies

Energy Value Units
SCF Done: -390.593053341 Eh
Zero-point correction 0.233369 Eh
Thermal correction to Energy 0.244070 Eh
Thermal correction to Enthalpy 0.245014 Eh
Thermal correction to Gibbs Free Energy 0.197724 Eh
Sum of electronic and zero-point Energies -390.359684 Eh
Sum of electronic and thermal Energies -390.348983 Eh
Sum of electronic and thermal Enthalpies -390.348039 Eh
Sum of electronic and thermal Free Energies -390.395329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -0.1932 0.3197 0.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4911 -64.3915 -62.2705 -0.2974 0.5827 -0.0522

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Energies

Energy Value Units
SCF Done: -387.837756171 Eh

alpha-alpha T2 = 0.5855388035e-01 E2 = -0.1643441441e+00
alpha-beta T2 = 0.3444988847e+00 E2 = -0.9881642039e+00
beta-beta T2 = 0.5855388035e-01 E2 = -0.1643441441e+00
ANorm 0.1208969249e+01
E2 -0.1316852492e+01
EUMP2 -0.38915460866290e+03
Energy Value Units
HF -387.8377562 Eh
MP2 -389.1546087 Eh
MP3 -389.2270008 Eh
MP4D -389.2611081 Eh
MP4DQ -389.2330208 Eh
MP4SDTQ -389.2985542 Eh
MP4SDQ -389.2448675 Eh
CCSD -389.2463386 Eh
CCSD(T) -389.2996832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1415 -0.1876 0.3249 0.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2923 -65.6355 -63.4892 -0.2672 0.7141 -0.2174

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Energies

Energy Value Units
SCF Done: -387.843875622 Eh

alpha-alpha T2 = 0.6039577961e-01 E2 = -0.1668439485e+00
alpha-beta T2 = 0.3501597236e+00 E2 = -0.9973839051e+00
beta-beta T2 = 0.6039577961e-01 E2 = -0.1668439485e+00
ANorm 0.1212827804e+01
E2 -0.1331071802e+01
EUMP2 -0.38917494742404e+03
Energy Value Units
HF -387.8438756 Eh
MP2 -389.1749474 Eh
MP3 -389.2456402 Eh
MP4D -389.2802966 Eh
MP4DQ -389.2513086 Eh
MP4SDQ -389.2639424 Eh
MP4SDTQ -389.3201749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1676 -0.2326 0.4051 0.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0981 -66.5844 -64.3792 -0.3326 0.8594 -0.1622

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Energies

Energy Value Units
SCF Done: -387.884468420 Eh

alpha-alpha T2 = 0.6740439899e-01 E2 = -0.1919156048e+00
alpha-beta T2 = 0.3978000680e+00 E2 = -0.1230678264e+01
beta-beta T2 = 0.6740439899e-01 E2 = -0.1919156048e+00
ANorm 0.1237985810e+01
E2 -0.1614509474e+01
EUMP2 -0.38949897789385e+03
Energy Value Units
HF -387.8844684 Eh
MP2 -389.4989779 Eh
MP3 -389.5793718 Eh
MP4D -389.6175946 Eh
MP4DQ -389.5747034 Eh
MP4SDQ -389.5861112 Eh
MP4SDTQ -389.661247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1406 -0.1899 0.3125 0.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9586 -65.1326 -62.9532 -0.3281 0.7260 -0.2097

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Energies

Energy Value Units
SCF Done: -387.960763755 Eh

alpha-alpha T2 = 0.7183708851e-01 E2 = -0.2220547122e+00
alpha-beta T2 = 0.4241567684e+00 E2 = -0.1689322289e+01
beta-beta T2 = 0.7183708851e-01 E2 = -0.2220547122e+00
ANorm 0.1252130562e+01
E2 -0.2133431713e+01
EUMP2 -0.39009419546827e+03
Energy Value Units
HF -387.9607638 Eh
MP2 -390.0941955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1659 -0.2467 0.3895 0.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5980 -65.9409 -63.8559 -0.3840 0.8134 -0.1891

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Energies

Energy Value Units
SCF Done: -387.990687698 Eh

Energy Value Units
HF -387.9906877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1695 -0.2446 0.3904 0.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6229 -65.9496 -63.8077 -0.3892 0.8229 -0.1796

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Energies

Energy Value Units
SCF Done: -387.996683166 Eh

Energy Value Units
HF -387.9966832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1677 -0.2454 0.3894 0.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6196 -65.9292 -63.7928 -0.3915 0.8237 -0.1806

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