GENERAL INFO

Title: 000013496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -767.234809428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 3.7202 -1.9145 4.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8931 -108.3424 -112.6447 0.7124 -0.4839 1.6468

JOB |

Energies

Energy Value Units
SCF Done: -767.234792862 Eh
Zero-point correction 0.318548 Eh
Thermal correction to Energy 0.336751 Eh
Thermal correction to Enthalpy 0.337695 Eh
Thermal correction to Gibbs Free Energy 0.269109 Eh
Sum of electronic and zero-point Energies -766.916245 Eh
Sum of electronic and thermal Energies -766.898042 Eh
Sum of electronic and thermal Enthalpies -766.897098 Eh
Sum of electronic and thermal Free Energies -766.965684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 3.8166 1.7187 4.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8185 -108.4998 -112.5742 0.4065 0.4508 -1.9879

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