GENERAL INFO

Title: 000063938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 4 O 3
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: -1328.98894333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7541 -1.7070 2.0806 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5721 -169.4542 -173.6146 19.6993 -23.4916 13.5652

JOB |

Energies

Energy Value Units
SCF Done: -1328.98883744 Eh
Zero-point correction 0.343077 Eh
Thermal correction to Energy 0.366421 Eh
Thermal correction to Enthalpy 0.367365 Eh
Thermal correction to Gibbs Free Energy 0.287081 Eh
Sum of electronic and zero-point Energies -1328.645760 Eh
Sum of electronic and thermal Energies -1328.622416 Eh
Sum of electronic and thermal Enthalpies -1328.621472 Eh
Sum of electronic and thermal Free Energies -1328.701756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8117 1.4061 2.2736 2.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4154 -167.9986 -174.1556 17.2556 24.8618 -13.1798

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