GENERAL INFO

Title: 000297726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O
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: -837.387958138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1069 -2.5959 0.0407 2.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7815 -101.3496 -113.3233 -7.9187 1.3498 -2.1562

JOB |

Energies

Energy Value Units
SCF Done: -837.387891729 Eh
Zero-point correction 0.299826 Eh
Thermal correction to Energy 0.319290 Eh
Thermal correction to Enthalpy 0.320235 Eh
Thermal correction to Gibbs Free Energy 0.251415 Eh
Sum of electronic and zero-point Energies -837.088066 Eh
Sum of electronic and thermal Energies -837.068601 Eh
Sum of electronic and thermal Enthalpies -837.067657 Eh
Sum of electronic and thermal Free Energies -837.136477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0433 2.5865 -0.4340 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8525 -101.6874 -113.8616 -8.2789 0.0565 0.5256

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