GENERAL INFO

Title: 000183810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 4
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: -1104.74488216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2647 -1.8615 -5.4750 5.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2610 -129.9007 -163.0009 -11.5798 7.1966 2.5153

JOB |

Energies

Energy Value Units
SCF Done: -1104.74490589 Eh
Zero-point correction 0.351759 Eh
Thermal correction to Energy 0.372742 Eh
Thermal correction to Enthalpy 0.373686 Eh
Thermal correction to Gibbs Free Energy 0.299271 Eh
Sum of electronic and zero-point Energies -1104.393147 Eh
Sum of electronic and thermal Energies -1104.372164 Eh
Sum of electronic and thermal Enthalpies -1104.371220 Eh
Sum of electronic and thermal Free Energies -1104.445635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0842 1.9593 -5.4801 5.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8823 -128.2922 -163.3839 -6.5114 -7.4704 -1.8232

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