GENERAL INFO

Title: 000009107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -953.793999638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.9004 0.0001 3.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2793 -125.8599 -144.8321 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -953.793999638 Eh
Zero-point correction 0.271452 Eh
Thermal correction to Energy 0.286994 Eh
Thermal correction to Enthalpy 0.287938 Eh
Thermal correction to Gibbs Free Energy 0.229255 Eh
Sum of electronic and zero-point Energies -953.522547 Eh
Sum of electronic and thermal Energies -953.507005 Eh
Sum of electronic and thermal Enthalpies -953.506061 Eh
Sum of electronic and thermal Free Energies -953.564745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9004 0.0001 3.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2793 -125.8699 -144.8321 0.0000 0.0000 0.0005

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