GENERAL INFO

Title: 000030947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -653.090704569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9297 2.0405 1.5127 3.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9373 -88.3834 -94.8247 -3.4615 0.4619 2.1204

JOB |

Energies

Energy Value Units
SCF Done: -653.090728286 Eh
Zero-point correction 0.300925 Eh
Thermal correction to Energy 0.318053 Eh
Thermal correction to Enthalpy 0.318998 Eh
Thermal correction to Gibbs Free Energy 0.254563 Eh
Sum of electronic and zero-point Energies -652.789803 Eh
Sum of electronic and thermal Energies -652.772675 Eh
Sum of electronic and thermal Enthalpies -652.771731 Eh
Sum of electronic and thermal Free Energies -652.836166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9200 2.2402 1.2127 3.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2819 -87.7635 -95.5903 -3.4763 0.7400 0.8519

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