GENERAL INFO

Title: 000065993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 4 O 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: -1448.97687563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2757 2.9057 1.3330 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8158 -179.0481 -194.2401 -8.3639 7.8343 -3.5349

JOB |

Energies

Energy Value Units
SCF Done: -1448.97681834 Eh
Zero-point correction 0.458221 Eh
Thermal correction to Energy 0.485981 Eh
Thermal correction to Enthalpy 0.486926 Eh
Thermal correction to Gibbs Free Energy 0.397911 Eh
Sum of electronic and zero-point Energies -1448.518597 Eh
Sum of electronic and thermal Energies -1448.490837 Eh
Sum of electronic and thermal Enthalpies -1448.489893 Eh
Sum of electronic and thermal Free Energies -1448.578907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4504 -1.9874 2.1764 5.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5112 -180.3558 -194.1681 -8.7264 -4.5312 -2.2501

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