GENERAL INFO

Title: 000092832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59719
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: -648.834322313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9500 0.3317 -2.8630 3.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9085 -67.6873 -81.7167 -12.9588 10.5357 -3.4757

JOB |

Energies

Energy Value Units
SCF Done: -648.834292567 Eh
Zero-point correction 0.242424 Eh
Thermal correction to Energy 0.258356 Eh
Thermal correction to Enthalpy 0.259300 Eh
Thermal correction to Gibbs Free Energy 0.194842 Eh
Sum of electronic and zero-point Energies -648.591869 Eh
Sum of electronic and thermal Energies -648.575937 Eh
Sum of electronic and thermal Enthalpies -648.574992 Eh
Sum of electronic and thermal Free Energies -648.639450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 0.5615 2.8022 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0132 -67.7831 -82.0937 14.4080 9.1098 2.5951

Report data Creative Commons License
This HTML file Creative Commons License