GENERAL INFO

Title: 000137733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70765
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: -311.571010042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 0.0003 0.0000 0.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7654 -47.6255 -51.5620 0.0003 0.0001 0.4395

JOB |

Energies

Energy Value Units
SCF Done: -311.571004130 Eh
Zero-point correction 0.176216 Eh
Thermal correction to Energy 0.183921 Eh
Thermal correction to Enthalpy 0.184865 Eh
Thermal correction to Gibbs Free Energy 0.144533 Eh
Sum of electronic and zero-point Energies -311.394788 Eh
Sum of electronic and thermal Energies -311.387083 Eh
Sum of electronic and thermal Enthalpies -311.386139 Eh
Sum of electronic and thermal Free Energies -311.426471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9840 0.0000 0.0000 0.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8693 -47.6126 -51.5749 0.0000 0.0000 -0.3766

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