GENERAL INFO

Title: 000238800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O4
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: -879.766232666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9716 -0.0031 -0.0009 0.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3046 -115.3809 -108.2772 -0.0238 0.0112 12.3378

JOB |

Energies

Energy Value Units
SCF Done: -879.766186494 Eh
Zero-point correction 0.336971 Eh
Thermal correction to Energy 0.357379 Eh
Thermal correction to Enthalpy 0.358323 Eh
Thermal correction to Gibbs Free Energy 0.286771 Eh
Sum of electronic and zero-point Energies -879.429215 Eh
Sum of electronic and thermal Energies -879.408807 Eh
Sum of electronic and thermal Enthalpies -879.407863 Eh
Sum of electronic and thermal Free Energies -879.479415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 0.9711 -0.0001 0.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9522 -92.0227 -114.7056 0.0605 -12.5120 0.0454

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