GENERAL INFO

Title: 000009176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8232
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: -845.639757912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0856 0.0000 0.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9136 -106.9770 -137.3481 0.0000 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -845.639757913 Eh
Zero-point correction 0.283850 Eh
Thermal correction to Energy 0.298871 Eh
Thermal correction to Enthalpy 0.299815 Eh
Thermal correction to Gibbs Free Energy 0.241777 Eh
Sum of electronic and zero-point Energies -845.355908 Eh
Sum of electronic and thermal Energies -845.340887 Eh
Sum of electronic and thermal Enthalpies -845.339942 Eh
Sum of electronic and thermal Free Energies -845.397981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0856 0.0000 0.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9136 -106.9798 -137.3481 0.0000 0.0000 0.0009

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