GENERAL INFO

Title: 000231212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O4
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: -722.772165378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9057 -1.6701 1.9802 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5163 -90.5311 -77.5326 11.2311 -5.5992 -0.1514

JOB |

Energies

Energy Value Units
SCF Done: -722.772111998 Eh
Zero-point correction 0.223122 Eh
Thermal correction to Energy 0.239190 Eh
Thermal correction to Enthalpy 0.240134 Eh
Thermal correction to Gibbs Free Energy 0.179305 Eh
Sum of electronic and zero-point Energies -722.548990 Eh
Sum of electronic and thermal Energies -722.532922 Eh
Sum of electronic and thermal Enthalpies -722.531978 Eh
Sum of electronic and thermal Free Energies -722.592807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2044 1.4251 -1.6896 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3833 -93.0727 -77.9439 -10.0630 5.4090 0.3588

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