GENERAL INFO

Title: 000020571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -880.091524550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8631 0.0002 2.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3865 -121.2461 -113.0759 0.0002 3.8648 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -880.091530119 Eh
Zero-point correction 0.303215 Eh
Thermal correction to Energy 0.320783 Eh
Thermal correction to Enthalpy 0.321728 Eh
Thermal correction to Gibbs Free Energy 0.258083 Eh
Sum of electronic and zero-point Energies -879.788315 Eh
Sum of electronic and thermal Energies -879.770747 Eh
Sum of electronic and thermal Enthalpies -879.769802 Eh
Sum of electronic and thermal Free Energies -879.833447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.8632 2.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6210 -112.8406 -121.4898 3.6920 0.0000 0.0000

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