GENERAL INFO

Title: 000117507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 4
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: -763.253229612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0356 0.6097 4.1135 4.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9889 -93.7178 -92.6485 -4.9609 4.7761 4.6316

JOB |

Energies

Energy Value Units
SCF Done: -763.253192586 Eh
Zero-point correction 0.275007 Eh
Thermal correction to Energy 0.292886 Eh
Thermal correction to Enthalpy 0.293830 Eh
Thermal correction to Gibbs Free Energy 0.227949 Eh
Sum of electronic and zero-point Energies -762.978186 Eh
Sum of electronic and thermal Energies -762.960307 Eh
Sum of electronic and thermal Enthalpies -762.959363 Eh
Sum of electronic and thermal Free Energies -763.025244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7741 -2.2263 -3.9851 4.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0085 -78.5256 -93.6615 -6.7385 3.4526 7.1405

Report data Creative Commons License
This HTML file Creative Commons License