GENERAL INFO

Title: 000212312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.650974092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6923 2.7705 1.6953 14.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3974 -84.6647 -97.0639 -3.4509 7.3080 -2.9400

JOB |

Energies

Energy Value Units
SCF Done: -750.650945538 Eh
Zero-point correction 0.338240 Eh
Thermal correction to Energy 0.356398 Eh
Thermal correction to Enthalpy 0.357342 Eh
Thermal correction to Gibbs Free Energy 0.290198 Eh
Sum of electronic and zero-point Energies -750.312706 Eh
Sum of electronic and thermal Energies -750.294547 Eh
Sum of electronic and thermal Enthalpies -750.293603 Eh
Sum of electronic and thermal Free Energies -750.360747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4673 2.9190 -2.0738 12.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5359 -84.0629 -97.7268 3.0331 5.5465 0.5247

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