GENERAL INFO

Title: 000143784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 2
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: -572.417107317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1814 -4.3020 0.8830 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5574 -84.6231 -68.3696 -3.6118 3.5073 4.4843

JOB |

Energies

Energy Value Units
SCF Done: -572.417116565 Eh
Zero-point correction 0.215633 Eh
Thermal correction to Energy 0.228895 Eh
Thermal correction to Enthalpy 0.229839 Eh
Thermal correction to Gibbs Free Energy 0.174182 Eh
Sum of electronic and zero-point Energies -572.201484 Eh
Sum of electronic and thermal Energies -572.188221 Eh
Sum of electronic and thermal Enthalpies -572.187277 Eh
Sum of electronic and thermal Free Energies -572.242935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5919 -4.2343 1.0195 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6075 -84.5264 -68.4994 -5.5409 4.2487 4.7849

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