GENERAL INFO

Title: 000139175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71474
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: -311.578890197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1358 -0.4131 0.0000 0.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7767 -47.2294 -51.7692 -0.5160 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -311.578908465 Eh
Zero-point correction 0.174085 Eh
Thermal correction to Energy 0.182961 Eh
Thermal correction to Enthalpy 0.183906 Eh
Thermal correction to Gibbs Free Energy 0.140507 Eh
Sum of electronic and zero-point Energies -311.404824 Eh
Sum of electronic and thermal Energies -311.395947 Eh
Sum of electronic and thermal Enthalpies -311.395003 Eh
Sum of electronic and thermal Free Energies -311.438402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 -0.4165 0.0000 0.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7668 -47.2805 -51.7695 -0.5084 -0.0001 0.0001

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