GENERAL INFO

Title: Monoterpenes-33-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193069
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: -390.689814076 Eh
Zero-point correction 0.235422 Eh
Thermal correction to Energy 0.245394 Eh
Thermal correction to Enthalpy 0.246338 Eh
Thermal correction to Gibbs Free Energy 0.200998 Eh
Sum of electronic and zero-point Energies -390.454392 Eh
Sum of electronic and thermal Energies -390.444420 Eh
Sum of electronic and thermal Enthalpies -390.443476 Eh
Sum of electronic and thermal Free Energies -390.488816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7444 0.2606 0.1524 0.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5080 -61.0732 -63.8019 -0.9974 -0.0652 0.6496

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Energies

Energy Value Units
SCF Done: -390.689814076 Eh
Zero-point correction 0.235422 Eh
Thermal correction to Energy 0.245394 Eh
Thermal correction to Enthalpy 0.246338 Eh
Thermal correction to Gibbs Free Energy 0.200998 Eh
Sum of electronic and zero-point Energies -390.454392 Eh
Sum of electronic and thermal Energies -390.444420 Eh
Sum of electronic and thermal Enthalpies -390.443476 Eh
Sum of electronic and thermal Free Energies -390.488816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7444 0.2606 0.1524 0.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5079 -61.0732 -63.8019 -0.9974 -0.0652 0.6496

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Energies

Energy Value Units
SCF Done: -387.950698155 Eh

alpha-alpha T2 = 0.5711763454e-01 E2 = -0.1630087497e+00
alpha-beta T2 = 0.3346104941e+00 E2 = -0.9787470400e+00
beta-beta T2 = 0.5711763454e-01 E2 = -0.1630087497e+00
ANorm 0.1203680092e+01
E2 -0.1304764539e+01
EUMP2 -0.38925546269435e+03
Energy Value Units
HF -387.9506982 Eh
MP2 -389.2554627 Eh
MP3 -389.3299864 Eh
MP4D -389.3629639 Eh
MP4DQ -389.3367322 Eh
MP4SDTQ -389.3988667 Eh
MP4SDQ -389.3481411 Eh
CCSD -389.3495149 Eh
CCSD(T) -389.4004978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 0.2544 0.1631 0.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2035 -61.8699 -65.0764 -1.0133 0.0719 0.8465

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Energies

Energy Value Units
SCF Done: -387.956944869 Eh

alpha-alpha T2 = 0.5892651018e-01 E2 = -0.1654569588e+00
alpha-beta T2 = 0.3401300373e+00 E2 = -0.9878481204e+00
beta-beta T2 = 0.5892651018e-01 E2 = -0.1654569588e+00
ANorm 0.1207469692e+01
E2 -0.1318762038e+01
EUMP2 -0.38927570690704e+03
Energy Value Units
HF -387.9569449 Eh
MP2 -389.2757069 Eh
MP3 -389.3488109 Eh
MP4D -389.3822912 Eh
MP4DQ -389.3551728 Eh
MP4SDQ -389.3673615 Eh
MP4SDTQ -389.4205123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 0.3025 0.2076 0.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3336 -62.5783 -66.2026 -1.1078 0.0941 0.9191

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Energies

Energy Value Units
SCF Done: -387.995822203 Eh

alpha-alpha T2 = 0.6582737300e-01 E2 = -0.1903373270e+00
alpha-beta T2 = 0.3879305164e+00 E2 = -0.1221634324e+01
beta-beta T2 = 0.6582737300e-01 E2 = -0.1903373270e+00
ANorm 0.1232714591e+01
E2 -0.1602308978e+01
EUMP2 -0.38959813118101e+03
Energy Value Units
HF -387.9958222 Eh
MP2 -389.5981312 Eh
MP3 -389.6813981 Eh
MP4D -389.7185214 Eh
MP4DQ -389.6777849 Eh
MP4SDQ -389.6886767 Eh
MP4SDTQ -389.7604315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7330 0.2713 0.1716 0.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9783 -61.5774 -64.5968 -0.9983 0.0485 0.7914

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Energies

Energy Value Units
SCF Done: -388.072339007 Eh

alpha-alpha T2 = 0.7010564092e-01 E2 = -0.2204330330e+00
alpha-beta T2 = 0.4136568826e+00 E2 = -0.1679856346e+01
beta-beta T2 = 0.7010564092e-01 E2 = -0.2204330330e+00
ANorm 0.1246542484e+01
E2 -0.2120722412e+01
EUMP2 -0.39019306141918e+03
Energy Value Units
HF -388.072339 Eh
MP2 -390.1930614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 0.3026 0.2088 0.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9236 -62.1940 -65.6172 -1.0760 0.0427 0.8744

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Energies

Energy Value Units
SCF Done: -388.102278221 Eh

Energy Value Units
HF -388.1022782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8490 0.3025 0.2079 0.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9140 -62.1875 -65.5880 -1.0720 0.0428 0.8811

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Energies

Energy Value Units
SCF Done: -388.108249837 Eh

Energy Value Units
HF -388.1082498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8481 0.3015 0.2078 0.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8994 -62.1881 -65.5648 -1.0645 0.0414 0.8760

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