GENERAL INFO

Title: 000140149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12
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: -311.559724059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 -0.2621 -0.0008 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2789 -45.3083 -54.8371 0.3915 0.0024 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -311.559724169 Eh
Zero-point correction 0.171457 Eh
Thermal correction to Energy 0.181396 Eh
Thermal correction to Enthalpy 0.182340 Eh
Thermal correction to Gibbs Free Energy 0.136365 Eh
Sum of electronic and zero-point Energies -311.388267 Eh
Sum of electronic and thermal Energies -311.378329 Eh
Sum of electronic and thermal Enthalpies -311.377384 Eh
Sum of electronic and thermal Free Energies -311.423359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4770 0.2625 0.0005 1.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5496 -45.3121 -54.8371 -0.3561 -0.0008 0.0004

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