GENERAL INFO

Title: 000272373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2
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: -880.013442705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 0.0057 -0.0029 0.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3379 -135.9083 -113.3582 0.0409 -8.5737 -0.3998

JOB |

Energies

Energy Value Units
SCF Done: -880.013432242 Eh
Zero-point correction 0.298998 Eh
Thermal correction to Energy 0.317126 Eh
Thermal correction to Enthalpy 0.318070 Eh
Thermal correction to Gibbs Free Energy 0.249682 Eh
Sum of electronic and zero-point Energies -879.714434 Eh
Sum of electronic and thermal Energies -879.696307 Eh
Sum of electronic and thermal Enthalpies -879.695363 Eh
Sum of electronic and thermal Free Energies -879.763750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0030 -0.0056 0.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1602 -113.5291 -135.9137 -8.3400 -0.0657 -0.0379

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