GENERAL INFO

Title: 000064153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -597.888023778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -3.6082 -0.1371 3.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4611 -86.0763 -84.7585 -10.4900 -0.4123 -0.1459

JOB |

Energies

Energy Value Units
SCF Done: -597.887990318 Eh
Zero-point correction 0.291725 Eh
Thermal correction to Energy 0.303915 Eh
Thermal correction to Enthalpy 0.304859 Eh
Thermal correction to Gibbs Free Energy 0.253909 Eh
Sum of electronic and zero-point Energies -597.596266 Eh
Sum of electronic and thermal Energies -597.584075 Eh
Sum of electronic and thermal Enthalpies -597.583131 Eh
Sum of electronic and thermal Free Energies -597.634081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0615 3.6433 0.0229 3.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7903 -86.7685 -84.7499 10.3375 0.0922 -0.0228

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