GENERAL INFO

Title: 000258342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2
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: -573.710557158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9669 -76.2548 -73.9458 -40.0149 -0.1849 -0.0550

JOB |

Energies

Energy Value Units
SCF Done: -573.710560193 Eh
Zero-point correction 0.239070 Eh
Thermal correction to Energy 0.252016 Eh
Thermal correction to Enthalpy 0.252960 Eh
Thermal correction to Gibbs Free Energy 0.197892 Eh
Sum of electronic and zero-point Energies -573.471491 Eh
Sum of electronic and thermal Energies -573.458545 Eh
Sum of electronic and thermal Enthalpies -573.457600 Eh
Sum of electronic and thermal Free Energies -573.512668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6074 -77.6149 -73.9454 -39.6457 0.0207 -0.0021

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