GENERAL INFO

Title: 000009478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -912.488304491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5416 0.6180 -0.2408 1.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3527 -118.1101 -119.9532 6.0328 -6.3010 -0.7369

JOB |

Energies

Energy Value Units
SCF Done: -912.488289540 Eh
Zero-point correction 0.304110 Eh
Thermal correction to Energy 0.324675 Eh
Thermal correction to Enthalpy 0.325619 Eh
Thermal correction to Gibbs Free Energy 0.250892 Eh
Sum of electronic and zero-point Energies -912.184179 Eh
Sum of electronic and thermal Energies -912.163615 Eh
Sum of electronic and thermal Enthalpies -912.162670 Eh
Sum of electronic and thermal Free Energies -912.237397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5470 -0.6178 0.2057 1.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3810 -118.1444 -120.0569 -5.8518 5.8076 -0.5726

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