GENERAL INFO

Title: 000070569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -875.754542822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6030 2.5182 0.7939 3.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6537 -112.6710 -114.9692 -10.3532 -0.6324 1.6252

JOB |

Energies

Energy Value Units
SCF Done: -875.754518640 Eh
Zero-point correction 0.323428 Eh
Thermal correction to Energy 0.342746 Eh
Thermal correction to Enthalpy 0.343691 Eh
Thermal correction to Gibbs Free Energy 0.274070 Eh
Sum of electronic and zero-point Energies -875.431091 Eh
Sum of electronic and thermal Energies -875.411772 Eh
Sum of electronic and thermal Enthalpies -875.410828 Eh
Sum of electronic and thermal Free Energies -875.480449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6186 -2.4593 0.9182 3.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5339 -113.1141 -114.8340 -10.5916 1.3116 -1.7403

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