GENERAL INFO

Title: 000155704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 4
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: -916.596136437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3827 0.8008 0.1574 4.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9420 -132.9122 -108.8247 -5.5713 -14.8670 7.9540

JOB |

Energies

Energy Value Units
SCF Done: -916.596146236 Eh
Zero-point correction 0.320447 Eh
Thermal correction to Energy 0.341450 Eh
Thermal correction to Enthalpy 0.342394 Eh
Thermal correction to Gibbs Free Energy 0.267746 Eh
Sum of electronic and zero-point Energies -916.275700 Eh
Sum of electronic and thermal Energies -916.254696 Eh
Sum of electronic and thermal Enthalpies -916.253752 Eh
Sum of electronic and thermal Free Energies -916.328400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3487 -0.9173 -0.3435 4.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7516 -134.1269 -108.8027 3.7764 14.7914 5.7812

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