GENERAL INFO

Title: 000211797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O2
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: -612.864370671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9150 2.4360 -0.0366 3.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1030 -77.7089 -81.0941 4.8589 2.9186 1.2359

JOB |

Energies

Energy Value Units
SCF Done: -612.864435095 Eh
Zero-point correction 0.267541 Eh
Thermal correction to Energy 0.281885 Eh
Thermal correction to Enthalpy 0.282829 Eh
Thermal correction to Gibbs Free Energy 0.225204 Eh
Sum of electronic and zero-point Energies -612.596894 Eh
Sum of electronic and thermal Energies -612.582550 Eh
Sum of electronic and thermal Enthalpies -612.581606 Eh
Sum of electronic and thermal Free Energies -612.639231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8608 2.4443 0.5216 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6306 -78.8841 -80.7127 4.6106 4.1828 1.4904

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