GENERAL INFO

Title: 000287351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -273.489145217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5515 -0.0780 0.0200 0.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7919 -44.9355 -45.0423 -1.4959 0.0721 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -273.489123121 Eh
Zero-point correction 0.165037 Eh
Thermal correction to Energy 0.174195 Eh
Thermal correction to Enthalpy 0.175139 Eh
Thermal correction to Gibbs Free Energy 0.131842 Eh
Sum of electronic and zero-point Energies -273.324086 Eh
Sum of electronic and thermal Energies -273.314929 Eh
Sum of electronic and thermal Enthalpies -273.313984 Eh
Sum of electronic and thermal Free Energies -273.357281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 0.1001 -0.0122 0.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8034 -45.0605 -45.0394 1.4431 -0.0526 0.0179

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