GENERAL INFO

Title: 000064196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -805.383916370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4887 0.9674 1.3670 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4985 -118.2934 -114.1500 -9.1761 3.7051 -1.4812

JOB |

Energies

Energy Value Units
SCF Done: -805.383928940 Eh
Zero-point correction 0.332137 Eh
Thermal correction to Energy 0.347205 Eh
Thermal correction to Enthalpy 0.348149 Eh
Thermal correction to Gibbs Free Energy 0.289571 Eh
Sum of electronic and zero-point Energies -805.051792 Eh
Sum of electronic and thermal Energies -805.036724 Eh
Sum of electronic and thermal Enthalpies -805.035780 Eh
Sum of electronic and thermal Free Energies -805.094358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4790 0.9804 -1.3682 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9474 -118.1642 -114.1838 9.1665 3.8609 1.4796

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