GENERAL INFO

Title: 000008671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8550
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: -845.616642708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1104 -107.3715 -137.5217 0.0000 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -845.616642709 Eh
Zero-point correction 0.282721 Eh
Thermal correction to Energy 0.297768 Eh
Thermal correction to Enthalpy 0.298712 Eh
Thermal correction to Gibbs Free Energy 0.240834 Eh
Sum of electronic and zero-point Energies -845.333922 Eh
Sum of electronic and thermal Energies -845.318875 Eh
Sum of electronic and thermal Enthalpies -845.317931 Eh
Sum of electronic and thermal Free Energies -845.375809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1104 -107.3715 -137.5217 0.0000 0.0006 0.0001

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