GENERAL INFO

Title: 000237029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O2
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: -614.099225782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2050 -2.0926 -0.0913 2.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9378 -81.7360 -82.0579 -1.3866 -2.5531 -0.7047

JOB |

Energies

Energy Value Units
SCF Done: -614.099150156 Eh
Zero-point correction 0.287588 Eh
Thermal correction to Energy 0.304487 Eh
Thermal correction to Enthalpy 0.305431 Eh
Thermal correction to Gibbs Free Energy 0.239549 Eh
Sum of electronic and zero-point Energies -613.811562 Eh
Sum of electronic and thermal Energies -613.794663 Eh
Sum of electronic and thermal Enthalpies -613.793719 Eh
Sum of electronic and thermal Free Energies -613.859601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2710 1.9869 -0.5245 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5054 -82.7403 -81.7829 1.3676 1.4813 -0.7955

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