GENERAL INFO

Title: 000185430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.869805373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9824 3.9332 -0.2919 12.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6169 -103.1043 -112.6724 5.8378 0.0510 1.1768

JOB |

Energies

Energy Value Units
SCF Done: -912.869872851 Eh
Zero-point correction 0.317602 Eh
Thermal correction to Energy 0.337655 Eh
Thermal correction to Enthalpy 0.338599 Eh
Thermal correction to Gibbs Free Energy 0.267122 Eh
Sum of electronic and zero-point Energies -912.552271 Eh
Sum of electronic and thermal Energies -912.532218 Eh
Sum of electronic and thermal Enthalpies -912.531274 Eh
Sum of electronic and thermal Free Energies -912.602751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9047 3.9275 0.0427 12.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7882 -103.5696 -112.4473 5.9140 0.1635 1.5712

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