GENERAL INFO

Title: 000009166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 N 2
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: -877.692118792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 0.0000 -0.0001 0.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4203 -112.7008 -133.7702 -0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -877.692118789 Eh
Zero-point correction 0.259725 Eh
Thermal correction to Energy 0.274482 Eh
Thermal correction to Enthalpy 0.275426 Eh
Thermal correction to Gibbs Free Energy 0.217994 Eh
Sum of electronic and zero-point Energies -877.432394 Eh
Sum of electronic and thermal Energies -877.417637 Eh
Sum of electronic and thermal Enthalpies -877.416692 Eh
Sum of electronic and thermal Free Energies -877.474125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 0.0000 0.0001 0.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4155 -112.7009 -133.7702 0.0000 0.0000 0.0000

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