GENERAL INFO

Title: 000193136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -877.383798364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5944 -0.5404 2.6936 9.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6496 -101.4831 -110.4501 11.4921 -1.0785 -1.0017

JOB |

Energies

Energy Value Units
SCF Done: -877.383827512 Eh
Zero-point correction 0.292650 Eh
Thermal correction to Energy 0.311634 Eh
Thermal correction to Enthalpy 0.312579 Eh
Thermal correction to Gibbs Free Energy 0.242933 Eh
Sum of electronic and zero-point Energies -877.091177 Eh
Sum of electronic and thermal Energies -877.072193 Eh
Sum of electronic and thermal Enthalpies -877.071249 Eh
Sum of electronic and thermal Free Energies -877.140895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6673 0.6066 2.4331 9.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0654 -101.2806 -110.4803 11.2541 0.1988 0.9961

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