GENERAL INFO

Title: 000194789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121716
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: -648.836967034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8943 0.0309 -4.6573 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4472 -81.8364 -81.1700 -1.4782 -6.7174 0.6341

JOB |

Energies

Energy Value Units
SCF Done: -648.836927086 Eh
Zero-point correction 0.242778 Eh
Thermal correction to Energy 0.258655 Eh
Thermal correction to Enthalpy 0.259599 Eh
Thermal correction to Gibbs Free Energy 0.195591 Eh
Sum of electronic and zero-point Energies -648.594149 Eh
Sum of electronic and thermal Energies -648.578272 Eh
Sum of electronic and thermal Enthalpies -648.577328 Eh
Sum of electronic and thermal Free Energies -648.641336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8607 2.5860 -3.8813 4.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5892 -80.4646 -81.5891 -4.8930 4.7893 -1.1351

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