GENERAL INFO

Title: 000252146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N4O2
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: -1214.63286085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -1.6190 1.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8576 -149.7486 -165.7563 -19.9771 0.0025 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1214.63286132 Eh
Zero-point correction 0.307523 Eh
Thermal correction to Energy 0.331103 Eh
Thermal correction to Enthalpy 0.332047 Eh
Thermal correction to Gibbs Free Energy 0.250524 Eh
Sum of electronic and zero-point Energies -1214.325339 Eh
Sum of electronic and thermal Energies -1214.301759 Eh
Sum of electronic and thermal Enthalpies -1214.300815 Eh
Sum of electronic and thermal Free Energies -1214.382337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 1.6190 1.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8318 -149.7741 -165.7654 20.0838 -0.0009 0.0009

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