GENERAL INFO

Title: 000096822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 3
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: -648.836427021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1333 0.4942 -3.9071 3.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4695 -80.4897 -76.9860 -7.1567 0.1893 -4.3734

JOB |

Energies

Energy Value Units
SCF Done: -648.836416416 Eh
Zero-point correction 0.242129 Eh
Thermal correction to Energy 0.257770 Eh
Thermal correction to Enthalpy 0.258715 Eh
Thermal correction to Gibbs Free Energy 0.197667 Eh
Sum of electronic and zero-point Energies -648.594288 Eh
Sum of electronic and thermal Energies -648.578646 Eh
Sum of electronic and thermal Enthalpies -648.577702 Eh
Sum of electronic and thermal Free Energies -648.638750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1353 -1.8016 3.5020 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5537 -77.0484 -81.1798 6.8246 2.2641 -4.3304

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