GENERAL INFO

Title: 000150031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 5 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: -1196.23827639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0371 4.4742 0.4167 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9829 -133.1952 -163.9347 12.4178 3.7959 -1.3613

JOB |

Energies

Energy Value Units
SCF Done: -1196.23827011 Eh
Zero-point correction 0.359719 Eh
Thermal correction to Energy 0.383465 Eh
Thermal correction to Enthalpy 0.384409 Eh
Thermal correction to Gibbs Free Energy 0.303974 Eh
Sum of electronic and zero-point Energies -1195.878551 Eh
Sum of electronic and thermal Energies -1195.854805 Eh
Sum of electronic and thermal Enthalpies -1195.853861 Eh
Sum of electronic and thermal Free Energies -1195.934296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0681 4.4559 0.5209 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5976 -132.8304 -164.0084 11.2101 3.8727 -0.6881

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