GENERAL INFO

Title: 000005889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3991
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: -845.640187058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5843 -107.1831 -137.3538 -0.2497 -0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -845.640186895 Eh
Zero-point correction 0.283793 Eh
Thermal correction to Energy 0.298826 Eh
Thermal correction to Enthalpy 0.299770 Eh
Thermal correction to Gibbs Free Energy 0.241678 Eh
Sum of electronic and zero-point Energies -845.356394 Eh
Sum of electronic and thermal Energies -845.341361 Eh
Sum of electronic and thermal Enthalpies -845.340416 Eh
Sum of electronic and thermal Free Energies -845.398509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5832 -107.1841 -137.3538 -0.2461 0.0006 0.0006

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