GENERAL INFO

Title: 000009163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8245
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: -845.636043861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 0.0221 0.0001 0.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6094 -107.1452 -137.3895 -0.0217 0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -845.636047344 Eh
Zero-point correction 0.283883 Eh
Thermal correction to Energy 0.298874 Eh
Thermal correction to Enthalpy 0.299818 Eh
Thermal correction to Gibbs Free Energy 0.241991 Eh
Sum of electronic and zero-point Energies -845.352165 Eh
Sum of electronic and thermal Energies -845.337173 Eh
Sum of electronic and thermal Enthalpies -845.336229 Eh
Sum of electronic and thermal Free Energies -845.394056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -0.0221 0.0001 0.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6094 -107.1452 -137.3896 -0.0250 -0.0002 0.0007

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