GENERAL INFO

Title: 000187052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -761.956242357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6030 -2.2501 4.2748 5.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7371 -110.1857 -89.0255 3.8442 -9.2487 -2.1105

JOB |

Energies

Energy Value Units
SCF Done: -761.956169842 Eh
Zero-point correction 0.249069 Eh
Thermal correction to Energy 0.266904 Eh
Thermal correction to Enthalpy 0.267848 Eh
Thermal correction to Gibbs Free Energy 0.198271 Eh
Sum of electronic and zero-point Energies -761.707100 Eh
Sum of electronic and thermal Energies -761.689266 Eh
Sum of electronic and thermal Enthalpies -761.688322 Eh
Sum of electronic and thermal Free Energies -761.757899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5553 -1.2869 4.6725 5.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4491 -110.1737 -90.6202 3.5184 -9.5601 2.4465

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