GENERAL INFO

Title: 000197724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120675
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: -953.799376790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0416 0.0000 0.0000 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8428 -124.0631 -144.9043 -0.0002 -0.0001 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -953.799376782 Eh
Zero-point correction 0.271247 Eh
Thermal correction to Energy 0.286230 Eh
Thermal correction to Enthalpy 0.287175 Eh
Thermal correction to Gibbs Free Energy 0.229789 Eh
Sum of electronic and zero-point Energies -953.528129 Eh
Sum of electronic and thermal Energies -953.513146 Eh
Sum of electronic and thermal Enthalpies -953.512202 Eh
Sum of electronic and thermal Free Energies -953.569587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0416 0.0000 0.0000 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9054 -124.0630 -144.9043 0.0000 0.0001 -0.0045

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