GENERAL INFO

Title: 000042876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 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: -1297.46317725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7708 -3.5719 -3.1691 5.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2504 -166.8785 -173.8842 5.1991 5.4488 3.0189

JOB |

Energies

Energy Value Units
SCF Done: -1297.46323708 Eh
Zero-point correction 0.427905 Eh
Thermal correction to Energy 0.452657 Eh
Thermal correction to Enthalpy 0.453601 Eh
Thermal correction to Gibbs Free Energy 0.370966 Eh
Sum of electronic and zero-point Energies -1297.035332 Eh
Sum of electronic and thermal Energies -1297.010580 Eh
Sum of electronic and thermal Enthalpies -1297.009636 Eh
Sum of electronic and thermal Free Energies -1297.092271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 -4.0457 2.8213 5.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1208 -167.1413 -175.8347 -8.4581 8.1485 -0.8798

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