GENERAL INFO

Title: 000136050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69944
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: -953.806183188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 -0.6753 -0.0001 1.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9042 -122.2168 -144.8535 2.4711 -0.0019 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -953.806183232 Eh
Zero-point correction 0.271947 Eh
Thermal correction to Energy 0.287508 Eh
Thermal correction to Enthalpy 0.288453 Eh
Thermal correction to Gibbs Free Energy 0.229395 Eh
Sum of electronic and zero-point Energies -953.534236 Eh
Sum of electronic and thermal Energies -953.518675 Eh
Sum of electronic and thermal Enthalpies -953.517731 Eh
Sum of electronic and thermal Free Energies -953.576789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 0.6753 0.0001 1.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8543 -122.2275 -144.8535 -2.4781 0.0013 0.0024

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