GENERAL INFO

Title: 000085431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -802.479763360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0099 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4382 -104.5797 -96.3859 5.1315 0.0011 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -802.479763415 Eh
Zero-point correction 0.298831 Eh
Thermal correction to Energy 0.318858 Eh
Thermal correction to Enthalpy 0.319802 Eh
Thermal correction to Gibbs Free Energy 0.249798 Eh
Sum of electronic and zero-point Energies -802.180932 Eh
Sum of electronic and thermal Energies -802.160905 Eh
Sum of electronic and thermal Enthalpies -802.159961 Eh
Sum of electronic and thermal Free Energies -802.229966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0099 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5918 -104.4256 -96.3846 -5.6197 -0.0011 0.0009

Report data Creative Commons License
This HTML file Creative Commons License