GENERAL INFO

Title: 000117506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89493
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: -763.257662377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 -0.2258 0.0042 0.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8905 -88.5345 -90.6648 4.2323 16.3885 -14.5415

JOB |

Energies

Energy Value Units
SCF Done: -763.257685785 Eh
Zero-point correction 0.275509 Eh
Thermal correction to Energy 0.293576 Eh
Thermal correction to Enthalpy 0.294520 Eh
Thermal correction to Gibbs Free Energy 0.225885 Eh
Sum of electronic and zero-point Energies -762.982177 Eh
Sum of electronic and thermal Energies -762.964110 Eh
Sum of electronic and thermal Enthalpies -762.963166 Eh
Sum of electronic and thermal Free Energies -763.031800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 -0.2184 -0.0027 0.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4328 -87.7925 -91.8896 3.3859 15.8928 -15.0944

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