GENERAL INFO

Title: 000114561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108921
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: -763.208727233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3799 -3.1357 -0.0146 3.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4663 -93.9530 -91.7339 -2.1711 12.0203 -7.0494

JOB |

Energies

Energy Value Units
SCF Done: -763.208776926 Eh
Zero-point correction 0.276404 Eh
Thermal correction to Energy 0.292978 Eh
Thermal correction to Enthalpy 0.293922 Eh
Thermal correction to Gibbs Free Energy 0.233124 Eh
Sum of electronic and zero-point Energies -762.932373 Eh
Sum of electronic and thermal Energies -762.915799 Eh
Sum of electronic and thermal Enthalpies -762.914855 Eh
Sum of electronic and thermal Free Energies -762.975653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6450 -1.4653 -0.2467 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9333 -90.2651 -95.0095 2.5480 6.7662 11.8990

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