GENERAL INFO

Title: 000192064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 3
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: -648.833822921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7728 -1.5067 1.8948 5.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9218 -76.0014 -83.2192 10.8709 -7.3934 8.4040

JOB |

Energies

Energy Value Units
SCF Done: -648.833806032 Eh
Zero-point correction 0.242182 Eh
Thermal correction to Energy 0.258087 Eh
Thermal correction to Enthalpy 0.259031 Eh
Thermal correction to Gibbs Free Energy 0.196321 Eh
Sum of electronic and zero-point Energies -648.591624 Eh
Sum of electronic and thermal Energies -648.575719 Eh
Sum of electronic and thermal Enthalpies -648.574775 Eh
Sum of electronic and thermal Free Energies -648.637485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9816 1.3673 -1.3957 5.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1503 -76.5305 -79.1119 -10.4727 4.8146 7.6986

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