GENERAL INFO

Title: 000092843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59706
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: -648.831768138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7021 1.1316 3.2867 3.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6807 -76.7419 -80.6711 9.2849 -3.5909 5.6798

JOB |

Energies

Energy Value Units
SCF Done: -648.831792284 Eh
Zero-point correction 0.242493 Eh
Thermal correction to Energy 0.258187 Eh
Thermal correction to Enthalpy 0.259131 Eh
Thermal correction to Gibbs Free Energy 0.197927 Eh
Sum of electronic and zero-point Energies -648.589299 Eh
Sum of electronic and thermal Energies -648.573606 Eh
Sum of electronic and thermal Enthalpies -648.572661 Eh
Sum of electronic and thermal Free Energies -648.633866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0489 -1.3039 -3.1266 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0227 -70.2313 -81.9162 -2.5234 5.7839 2.5065

Report data Creative Commons License
This HTML file Creative Commons License