GENERAL INFO

Title: 000138162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70408
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: -311.574488066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 -0.1246 0.0001 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6029 -46.8330 -52.2619 0.2120 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -311.574520401 Eh
Zero-point correction 0.173510 Eh
Thermal correction to Energy 0.182175 Eh
Thermal correction to Enthalpy 0.183119 Eh
Thermal correction to Gibbs Free Energy 0.141245 Eh
Sum of electronic and zero-point Energies -311.401010 Eh
Sum of electronic and thermal Energies -311.392345 Eh
Sum of electronic and thermal Enthalpies -311.391401 Eh
Sum of electronic and thermal Free Energies -311.433275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 -0.0731 -0.0001 0.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8216 -46.7813 -52.2626 0.0149 -0.0003 -0.0004

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