GENERAL INFO

Title: 000011287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7336
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: -463.841593200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7993 -0.0001 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7755 -62.1517 -76.7494 -0.0001 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -463.841593202 Eh
Zero-point correction 0.199847 Eh
Thermal correction to Energy 0.209999 Eh
Thermal correction to Enthalpy 0.210943 Eh
Thermal correction to Gibbs Free Energy 0.164143 Eh
Sum of electronic and zero-point Energies -463.641746 Eh
Sum of electronic and thermal Energies -463.631595 Eh
Sum of electronic and thermal Enthalpies -463.630650 Eh
Sum of electronic and thermal Free Energies -463.677450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7993 -0.0001 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7755 -62.3190 -76.7494 0.0000 -0.0002 -0.0004

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