GENERAL INFO

Title: 000143786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77681
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: -463.709063407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4015 -0.0001 0.0000 0.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4536 -70.8245 -69.7527 -0.0003 -0.0001 0.0234

JOB |

Energies

Energy Value Units
SCF Done: -463.709064098 Eh
Zero-point correction 0.198550 Eh
Thermal correction to Energy 0.208123 Eh
Thermal correction to Enthalpy 0.209067 Eh
Thermal correction to Gibbs Free Energy 0.164223 Eh
Sum of electronic and zero-point Energies -463.510514 Eh
Sum of electronic and thermal Energies -463.500941 Eh
Sum of electronic and thermal Enthalpies -463.499997 Eh
Sum of electronic and thermal Free Energies -463.544841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4016 0.0000 0.0000 0.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4444 -70.8250 -69.7522 -0.0001 -0.0001 0.0052

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