GENERAL INFO

Title: 000089176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 1
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: -537.754157891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5222 -3.6228 0.0678 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7334 -77.1031 -74.9918 -9.7129 3.3107 1.3150

JOB |

Energies

Energy Value Units
SCF Done: -537.754160392 Eh
Zero-point correction 0.263136 Eh
Thermal correction to Energy 0.277217 Eh
Thermal correction to Enthalpy 0.278162 Eh
Thermal correction to Gibbs Free Energy 0.220320 Eh
Sum of electronic and zero-point Energies -537.491025 Eh
Sum of electronic and thermal Energies -537.476943 Eh
Sum of electronic and thermal Enthalpies -537.475999 Eh
Sum of electronic and thermal Free Energies -537.533841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5393 3.6207 -0.0369 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5898 -77.4873 -75.0607 9.5222 -3.0764 1.4069

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