GENERAL INFO

Title: 000143698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77758
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: -463.720314155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0004 0.0017 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3829 -65.3841 -70.6803 0.0011 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -463.720293385 Eh
Zero-point correction 0.198616 Eh
Thermal correction to Energy 0.208282 Eh
Thermal correction to Enthalpy 0.209226 Eh
Thermal correction to Gibbs Free Energy 0.163963 Eh
Sum of electronic and zero-point Energies -463.521677 Eh
Sum of electronic and thermal Energies -463.512012 Eh
Sum of electronic and thermal Enthalpies -463.511068 Eh
Sum of electronic and thermal Free Energies -463.556330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0003 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3837 -65.3843 -70.6800 0.0007 0.0000 -0.0003

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