GENERAL INFO

Title: 000270598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N2
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: -877.690402174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2802 -122.6259 -133.5976 4.5033 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -877.690398628 Eh
Zero-point correction 0.259470 Eh
Thermal correction to Energy 0.274280 Eh
Thermal correction to Enthalpy 0.275225 Eh
Thermal correction to Gibbs Free Energy 0.217557 Eh
Sum of electronic and zero-point Energies -877.430928 Eh
Sum of electronic and thermal Energies -877.416118 Eh
Sum of electronic and thermal Enthalpies -877.415174 Eh
Sum of electronic and thermal Free Energies -877.472842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2393 -122.6670 -133.5976 -4.3291 0.0005 0.0001

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