GENERAL INFO

Title: 000142738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76139
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: -311.497108813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3690 0.0125 0.1994 0.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4579 -51.1311 -47.7174 -0.2344 -0.7143 -0.7700

JOB |

Energies

Energy Value Units
SCF Done: -311.497099899 Eh
Zero-point correction 0.177541 Eh
Thermal correction to Energy 0.184232 Eh
Thermal correction to Enthalpy 0.185176 Eh
Thermal correction to Gibbs Free Energy 0.147300 Eh
Sum of electronic and zero-point Energies -311.319559 Eh
Sum of electronic and thermal Energies -311.312868 Eh
Sum of electronic and thermal Enthalpies -311.311924 Eh
Sum of electronic and thermal Free Energies -311.349800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3700 0.0039 -0.1978 0.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4496 -51.0615 -47.7917 0.1996 -0.7355 0.9103

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