GENERAL INFO

Title: 000133478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68333
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: -880.044342227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8184 -2.0665 -0.3724 2.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5350 -124.1183 -124.6045 -4.4728 -5.1015 -5.5501

JOB |

Energies

Energy Value Units
SCF Done: -880.044398619 Eh
Zero-point correction 0.302831 Eh
Thermal correction to Energy 0.319782 Eh
Thermal correction to Enthalpy 0.320726 Eh
Thermal correction to Gibbs Free Energy 0.256244 Eh
Sum of electronic and zero-point Energies -879.741568 Eh
Sum of electronic and thermal Energies -879.724617 Eh
Sum of electronic and thermal Enthalpies -879.723672 Eh
Sum of electronic and thermal Free Energies -879.788155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0288 1.6377 -0.9575 2.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6100 -120.8603 -128.8138 -1.2964 4.9418 4.6326

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