GENERAL INFO

Title: 000015026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -539.966068452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 -0.6372 0.0574 0.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2583 -71.2149 -87.7632 0.0292 0.2150 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -539.966070106 Eh
Zero-point correction 0.211734 Eh
Thermal correction to Energy 0.222744 Eh
Thermal correction to Enthalpy 0.223688 Eh
Thermal correction to Gibbs Free Energy 0.174603 Eh
Sum of electronic and zero-point Energies -539.754336 Eh
Sum of electronic and thermal Energies -539.743326 Eh
Sum of electronic and thermal Enthalpies -539.742382 Eh
Sum of electronic and thermal Free Energies -539.791467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6285 -0.6344 0.0582 0.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3455 -71.2332 -87.7625 0.0819 0.2313 -0.0066

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