GENERAL INFO

Title: 000137704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70793
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: -311.520841333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3222 -0.5822 -0.0401 1.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7469 -49.8294 -50.9621 0.9646 1.9355 1.7422

JOB |

Energies

Energy Value Units
SCF Done: -311.520850723 Eh
Zero-point correction 0.171580 Eh
Thermal correction to Energy 0.181638 Eh
Thermal correction to Enthalpy 0.182582 Eh
Thermal correction to Gibbs Free Energy 0.136289 Eh
Sum of electronic and zero-point Energies -311.349270 Eh
Sum of electronic and thermal Energies -311.339213 Eh
Sum of electronic and thermal Enthalpies -311.338269 Eh
Sum of electronic and thermal Free Energies -311.384561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 0.4835 0.0236 1.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2385 -49.5496 -51.1335 -1.4643 -1.7457 1.8078

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