GENERAL INFO

Title: 000139951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74071
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: -463.781567567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 0.0000 -0.0558 0.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7490 -66.6746 -71.5003 -0.0001 -1.4278 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -463.781561330 Eh
Zero-point correction 0.202389 Eh
Thermal correction to Energy 0.210623 Eh
Thermal correction to Enthalpy 0.211568 Eh
Thermal correction to Gibbs Free Energy 0.169492 Eh
Sum of electronic and zero-point Energies -463.579172 Eh
Sum of electronic and thermal Energies -463.570938 Eh
Sum of electronic and thermal Enthalpies -463.569994 Eh
Sum of electronic and thermal Free Energies -463.612069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5962 0.0000 -0.0658 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7604 -66.6745 -71.5486 0.0000 1.3665 0.0000

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