GENERAL INFO

Title: Monoterpenes-18-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193084
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: -390.697890957 Eh
Zero-point correction 0.234514 Eh
Thermal correction to Energy 0.244756 Eh
Thermal correction to Enthalpy 0.245700 Eh
Thermal correction to Gibbs Free Energy 0.200289 Eh
Sum of electronic and zero-point Energies -390.463377 Eh
Sum of electronic and thermal Energies -390.453135 Eh
Sum of electronic and thermal Enthalpies -390.452191 Eh
Sum of electronic and thermal Free Energies -390.497602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 0.3047 0.1149 0.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9246 -61.8219 -62.9608 -0.3279 -0.4567 1.4671

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Energies

Energy Value Units
SCF Done: -390.697890957 Eh
Zero-point correction 0.234514 Eh
Thermal correction to Energy 0.244756 Eh
Thermal correction to Enthalpy 0.245700 Eh
Thermal correction to Gibbs Free Energy 0.200289 Eh
Sum of electronic and zero-point Energies -390.463377 Eh
Sum of electronic and thermal Energies -390.453135 Eh
Sum of electronic and thermal Enthalpies -390.452191 Eh
Sum of electronic and thermal Free Energies -390.497602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 0.3047 0.1149 0.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9246 -61.8219 -62.9608 -0.3278 -0.4567 1.4671

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Energies

Energy Value Units
SCF Done: -387.959395147 Eh

alpha-alpha T2 = 0.5739677507e-01 E2 = -0.1635326474e+00
alpha-beta T2 = 0.3346993369e+00 E2 = -0.9791450289e+00
beta-beta T2 = 0.5739677507e-01 E2 = -0.1635326474e+00
ANorm 0.1203948872e+01
E2 -0.1306210324e+01
EUMP2 -0.38926560547094e+03
Energy Value Units
HF -387.9593951 Eh
MP2 -389.2656055 Eh
MP3 -389.3395898 Eh
MP4D -389.3722368 Eh
MP4DQ -389.3455951 Eh
MP4SDTQ -389.4080806 Eh
MP4SDQ -389.3569251 Eh
CCSD -389.3583439 Eh
CCSD(T) -389.409473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0781 0.3005 0.1033 0.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9015 -62.6322 -64.1337 -0.2118 -0.5392 1.7475

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Energies

Energy Value Units
SCF Done: -387.964963072 Eh

alpha-alpha T2 = 0.5929388079e-01 E2 = -0.1661153854e+00
alpha-beta T2 = 0.3405030550e+00 E2 = -0.9887772457e+00
beta-beta T2 = 0.5929388079e-01 E2 = -0.1661153854e+00
ANorm 0.1207928316e+01
E2 -0.1321008016e+01
EUMP2 -0.38928597108800e+03
Energy Value Units
HF -387.9649631 Eh
MP2 -389.2859711 Eh
MP3 -389.3584604 Eh
MP4D -389.3916819 Eh
MP4DQ -389.3641186 Eh
MP4SDQ -389.376255 Eh
MP4SDTQ -389.4299292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 0.3481 0.1194 0.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8157 -63.4793 -65.0878 -0.3031 -0.5959 1.8424

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Energies

Energy Value Units
SCF Done: -388.004222830 Eh

alpha-alpha T2 = 0.6614234192e-01 E2 = -0.1908922510e+00
alpha-beta T2 = 0.3879340682e+00 E2 = -0.1221761082e+01
beta-beta T2 = 0.6614234192e-01 E2 = -0.1908922510e+00
ANorm 0.1232971513e+01
E2 -0.1603545584e+01
EUMP2 -0.38960776841393e+03
Energy Value Units
HF -388.0042228 Eh
MP2 -389.6077684 Eh
MP3 -389.6901039 Eh
MP4D -389.7269268 Eh
MP4DQ -389.6858048 Eh
MP4SDQ -389.69666 Eh
MP4SDTQ -389.7689522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 0.2842 0.1075 0.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5550 -62.3061 -63.6903 -0.2656 -0.5104 1.6849

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Energies

Energy Value Units
SCF Done: -388.080311427 Eh

alpha-alpha T2 = 0.7047477010e-01 E2 = -0.2211096784e+00
alpha-beta T2 = 0.4138903337e+00 E2 = -0.1680400288e+01
beta-beta T2 = 0.7047477010e-01 E2 = -0.2211096784e+00
ANorm 0.1246932185e+01
E2 -0.2122619645e+01
EUMP2 -0.39020293107161e+03
Energy Value Units
HF -388.0803114 Eh
MP2 -390.2029311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 0.3297 0.1261 0.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2676 -63.0911 -64.5656 -0.3656 -0.6080 1.7827

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Energies

Energy Value Units
SCF Done: -388.110134984 Eh

Energy Value Units
HF -388.110135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0275 0.3277 0.1280 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2704 -63.0779 -64.5418 -0.3622 -0.5890 1.7793

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Energies

Energy Value Units
SCF Done: -388.116112762 Eh

Energy Value Units
HF -388.1161128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 0.3280 0.1278 0.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2626 -63.0693 -64.5257 -0.3659 -0.5890 1.7714

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