GENERAL INFO

Title: 000052381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33965
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: -761.968480155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8933 1.7329 -0.1284 3.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0874 -80.2494 -95.4139 13.8459 2.1217 -7.4204

JOB |

Energies

Energy Value Units
SCF Done: -761.968445676 Eh
Zero-point correction 0.248581 Eh
Thermal correction to Energy 0.266965 Eh
Thermal correction to Enthalpy 0.267909 Eh
Thermal correction to Gibbs Free Energy 0.198647 Eh
Sum of electronic and zero-point Energies -761.719865 Eh
Sum of electronic and thermal Energies -761.701481 Eh
Sum of electronic and thermal Enthalpies -761.700537 Eh
Sum of electronic and thermal Free Energies -761.769799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0955 3.1866 -0.1914 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5130 -89.0835 -95.9576 -2.0078 1.6467 -7.4773

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