GENERAL INFO

Title: 000020628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1065.87878781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6775 -2.6975 2.5254 3.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5322 -122.3018 -148.8666 7.0744 -7.7566 9.1800

JOB |

Energies

Energy Value Units
SCF Done: -1065.87870740 Eh
Zero-point correction 0.351289 Eh
Thermal correction to Energy 0.373231 Eh
Thermal correction to Enthalpy 0.374175 Eh
Thermal correction to Gibbs Free Energy 0.299080 Eh
Sum of electronic and zero-point Energies -1065.527418 Eh
Sum of electronic and thermal Energies -1065.505476 Eh
Sum of electronic and thermal Enthalpies -1065.504532 Eh
Sum of electronic and thermal Free Energies -1065.579628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 -2.3343 -2.9312 3.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0558 -119.4240 -151.1359 -1.5973 -8.6711 -3.2544

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