GENERAL INFO

Title: 000013058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10309
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: -539.964078488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6217 0.0000 0.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3495 -71.4457 -87.5360 -0.0001 -0.2614 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -539.964078923 Eh
Zero-point correction 0.213867 Eh
Thermal correction to Energy 0.223999 Eh
Thermal correction to Enthalpy 0.224943 Eh
Thermal correction to Gibbs Free Energy 0.178328 Eh
Sum of electronic and zero-point Energies -539.750212 Eh
Sum of electronic and thermal Energies -539.740080 Eh
Sum of electronic and thermal Enthalpies -539.739136 Eh
Sum of electronic and thermal Free Energies -539.785751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6217 0.0000 0.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3490 -71.4909 -87.5365 0.0001 -0.2472 0.0000

Report data Creative Commons License
This HTML file Creative Commons License