GENERAL INFO

Title: 000013365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -538.996303390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0037 3.9669 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6409 -77.7241 -77.4182 -1.5848 -0.0016 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -538.996311828 Eh
Zero-point correction 0.283160 Eh
Thermal correction to Energy 0.299235 Eh
Thermal correction to Enthalpy 0.300180 Eh
Thermal correction to Gibbs Free Energy 0.237696 Eh
Sum of electronic and zero-point Energies -538.713152 Eh
Sum of electronic and thermal Energies -538.697076 Eh
Sum of electronic and thermal Enthalpies -538.696132 Eh
Sum of electronic and thermal Free Energies -538.758616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0060 -3.9669 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6911 -77.6738 -78.0222 1.7368 -0.0007 0.0019

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