GENERAL INFO

Title: 000182801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113752
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: -1297.47691539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6449 0.3861 6.4763 7.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3550 -170.7409 -176.4640 7.7623 12.1134 16.1116

JOB |

Energies

Energy Value Units
SCF Done: -1297.47694163 Eh
Zero-point correction 0.428188 Eh
Thermal correction to Energy 0.453055 Eh
Thermal correction to Enthalpy 0.453999 Eh
Thermal correction to Gibbs Free Energy 0.370476 Eh
Sum of electronic and zero-point Energies -1297.048754 Eh
Sum of electronic and thermal Energies -1297.023887 Eh
Sum of electronic and thermal Enthalpies -1297.022942 Eh
Sum of electronic and thermal Free Energies -1297.106466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7531 -3.2361 -4.9525 7.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5700 -158.7811 -190.2790 -13.5809 -9.1396 5.3517

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