GENERAL INFO

Title: 000024443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16691
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: -763.239110991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1427 2.9972 -1.2953 9.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8736 -94.5062 -95.6398 -5.8299 10.7618 -1.2849

JOB |

Energies

Energy Value Units
SCF Done: -763.239081863 Eh
Zero-point correction 0.274859 Eh
Thermal correction to Energy 0.292518 Eh
Thermal correction to Enthalpy 0.293463 Eh
Thermal correction to Gibbs Free Energy 0.227779 Eh
Sum of electronic and zero-point Energies -762.964223 Eh
Sum of electronic and thermal Energies -762.946564 Eh
Sum of electronic and thermal Enthalpies -762.945619 Eh
Sum of electronic and thermal Free Energies -763.011303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1909 -2.5994 1.7376 9.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8651 -95.2009 -95.0075 3.9743 -11.8322 -1.1241

Report data Creative Commons License
This HTML file Creative Commons License