GENERAL INFO

Title: 000009135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14
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: -845.630334926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0416 -0.0631 0.0454 0.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4954 -108.4964 -135.3030 -0.1159 -1.8201 -1.0009

JOB |

Energies

Energy Value Units
SCF Done: -845.630333435 Eh
Zero-point correction 0.283808 Eh
Thermal correction to Energy 0.298767 Eh
Thermal correction to Enthalpy 0.299711 Eh
Thermal correction to Gibbs Free Energy 0.242100 Eh
Sum of electronic and zero-point Energies -845.346526 Eh
Sum of electronic and thermal Energies -845.331566 Eh
Sum of electronic and thermal Enthalpies -845.330622 Eh
Sum of electronic and thermal Free Energies -845.388234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 0.0631 0.0454 0.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4835 -108.4926 -135.3173 -0.1035 1.7291 0.9617

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