GENERAL INFO

Title: 000076055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -913.748386897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3458 0.4953 -0.9370 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7349 -129.1493 -119.6873 0.5966 0.3630 2.9861

JOB |

Energies

Energy Value Units
SCF Done: -913.748355828 Eh
Zero-point correction 0.327822 Eh
Thermal correction to Energy 0.348504 Eh
Thermal correction to Enthalpy 0.349448 Eh
Thermal correction to Gibbs Free Energy 0.275008 Eh
Sum of electronic and zero-point Energies -913.420534 Eh
Sum of electronic and thermal Energies -913.399852 Eh
Sum of electronic and thermal Enthalpies -913.398908 Eh
Sum of electronic and thermal Free Energies -913.473348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3805 0.6113 0.7643 2.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3851 -129.8418 -119.0302 -1.2492 -0.4921 -1.1121

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