GENERAL INFO

Title: 000196441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117901
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: -913.763711299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3595 1.3689 -0.7631 4.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5216 -111.2089 -123.2393 24.5421 -10.5989 5.7492

JOB |

Energies

Energy Value Units
SCF Done: -913.763697129 Eh
Zero-point correction 0.329955 Eh
Thermal correction to Energy 0.350692 Eh
Thermal correction to Enthalpy 0.351636 Eh
Thermal correction to Gibbs Free Energy 0.278766 Eh
Sum of electronic and zero-point Energies -913.433742 Eh
Sum of electronic and thermal Energies -913.413005 Eh
Sum of electronic and thermal Enthalpies -913.412061 Eh
Sum of electronic and thermal Free Energies -913.484931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3400 1.4504 -0.7214 4.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5729 -110.0575 -123.6621 24.1569 -10.7226 5.6948

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