GENERAL INFO

Title: 000165263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1142.83465993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8365 1.9385 -0.0340 5.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4972 -151.2055 -162.8864 -11.1920 0.8689 3.3036

JOB |

Energies

Energy Value Units
SCF Done: -1142.83464638 Eh
Zero-point correction 0.358230 Eh
Thermal correction to Energy 0.379690 Eh
Thermal correction to Enthalpy 0.380634 Eh
Thermal correction to Gibbs Free Energy 0.306155 Eh
Sum of electronic and zero-point Energies -1142.476417 Eh
Sum of electronic and thermal Energies -1142.454956 Eh
Sum of electronic and thermal Enthalpies -1142.454012 Eh
Sum of electronic and thermal Free Energies -1142.528491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8073 -2.0065 0.1276 5.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7704 -150.5884 -163.1632 11.4273 -1.2704 2.8084

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