GENERAL INFO

Title: 000104145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 5 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: -895.304067544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5072 1.4758 -0.7509 1.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3498 -131.6184 -114.2414 9.1704 12.7080 -4.6168

JOB |

Energies

Energy Value Units
SCF Done: -895.304000354 Eh
Zero-point correction 0.378753 Eh
Thermal correction to Energy 0.399786 Eh
Thermal correction to Enthalpy 0.400730 Eh
Thermal correction to Gibbs Free Energy 0.325191 Eh
Sum of electronic and zero-point Energies -894.925247 Eh
Sum of electronic and thermal Energies -894.904215 Eh
Sum of electronic and thermal Enthalpies -894.903271 Eh
Sum of electronic and thermal Free Energies -894.978809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 -1.3596 0.9454 1.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1403 -132.5775 -113.3023 -10.5096 -11.5781 -2.0684

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