GENERAL INFO

Title: 000123889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91069
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: -877.339976179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1768 -2.0045 -1.8571 3.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4453 -104.8471 -111.1624 10.4881 -7.8398 -1.3826

JOB |

Energies

Energy Value Units
SCF Done: -877.339930911 Eh
Zero-point correction 0.290714 Eh
Thermal correction to Energy 0.310491 Eh
Thermal correction to Enthalpy 0.311435 Eh
Thermal correction to Gibbs Free Energy 0.237269 Eh
Sum of electronic and zero-point Energies -877.049217 Eh
Sum of electronic and thermal Energies -877.029440 Eh
Sum of electronic and thermal Enthalpies -877.028496 Eh
Sum of electronic and thermal Free Energies -877.102662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2097 1.6874 2.1150 3.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3164 -104.8121 -111.4020 -11.5601 6.0371 -0.4136

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