GENERAL INFO

Title: 000063175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 N 4 O 1
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: -1333.36194025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3245 2.3576 -1.4442 5.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6333 -159.1761 -170.4190 -13.7587 3.0771 10.6105

JOB |

Energies

Energy Value Units
SCF Done: -1333.36189365 Eh
Zero-point correction 0.399945 Eh
Thermal correction to Energy 0.425918 Eh
Thermal correction to Enthalpy 0.426862 Eh
Thermal correction to Gibbs Free Energy 0.341349 Eh
Sum of electronic and zero-point Energies -1332.961949 Eh
Sum of electronic and thermal Energies -1332.935976 Eh
Sum of electronic and thermal Enthalpies -1332.935032 Eh
Sum of electronic and thermal Free Energies -1333.020544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1409 2.2731 2.0059 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9224 -152.6565 -175.2441 10.4197 7.2254 -5.6443

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