GENERAL INFO

Title: 000140619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72563
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: -311.573204639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2607 -0.0572 0.0107 0.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1252 -46.3361 -52.1139 1.0366 0.8405 -0.3739

JOB |

Energies

Energy Value Units
SCF Done: -311.573195254 Eh
Zero-point correction 0.175169 Eh
Thermal correction to Energy 0.183473 Eh
Thermal correction to Enthalpy 0.184418 Eh
Thermal correction to Gibbs Free Energy 0.142019 Eh
Sum of electronic and zero-point Energies -311.398026 Eh
Sum of electronic and thermal Energies -311.389722 Eh
Sum of electronic and thermal Enthalpies -311.388778 Eh
Sum of electronic and thermal Free Energies -311.431176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2644 0.0382 -0.0002 0.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0370 -46.5221 -52.0604 0.9198 -1.0742 -0.5686

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