GENERAL INFO

Title: 000117577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89445
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: -763.243865147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 -0.2849 0.0202 0.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7540 -82.5525 -92.9061 5.5682 -18.9229 8.2075

JOB |

Energies

Energy Value Units
SCF Done: -763.243844562 Eh
Zero-point correction 0.273319 Eh
Thermal correction to Energy 0.291168 Eh
Thermal correction to Enthalpy 0.292112 Eh
Thermal correction to Gibbs Free Energy 0.225666 Eh
Sum of electronic and zero-point Energies -762.970526 Eh
Sum of electronic and thermal Energies -762.952677 Eh
Sum of electronic and thermal Enthalpies -762.951733 Eh
Sum of electronic and thermal Free Energies -763.018178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3404 -0.2718 0.0184 0.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5196 -82.5989 -94.1030 5.0849 -18.5172 8.8127

Report data Creative Commons License
This HTML file Creative Commons License