GENERAL INFO

Title: 000118693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -463.814942531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8136 0.7829 0.0002 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7582 -63.6747 -76.8412 1.8644 0.0012 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -463.814947253 Eh
Zero-point correction 0.198549 Eh
Thermal correction to Energy 0.209088 Eh
Thermal correction to Enthalpy 0.210032 Eh
Thermal correction to Gibbs Free Energy 0.162698 Eh
Sum of electronic and zero-point Energies -463.616399 Eh
Sum of electronic and thermal Energies -463.605859 Eh
Sum of electronic and thermal Enthalpies -463.604915 Eh
Sum of electronic and thermal Free Energies -463.652249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8376 -0.7249 0.0002 1.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0327 -63.8536 -76.8415 1.5775 -0.0007 0.0000

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