GENERAL INFO

Title: 000252149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N8O2
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: -1514.27616321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -8.9373 -0.0028 8.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6118 -177.9677 -201.4002 -0.0170 -17.1138 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1514.27616338 Eh
Zero-point correction 0.432004 Eh
Thermal correction to Energy 0.461388 Eh
Thermal correction to Enthalpy 0.462332 Eh
Thermal correction to Gibbs Free Energy 0.366862 Eh
Sum of electronic and zero-point Energies -1513.844159 Eh
Sum of electronic and thermal Energies -1513.814775 Eh
Sum of electronic and thermal Enthalpies -1513.813831 Eh
Sum of electronic and thermal Free Energies -1513.909302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -8.9373 -0.0014 8.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6294 -179.4460 -201.3826 -0.0005 -17.0988 0.0013

Report data Creative Commons License
This HTML file Creative Commons License