GENERAL INFO

Title: 000133667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 2
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: -997.068792716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5346 3.3069 -0.3450 10.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6949 -131.7548 -137.1830 -3.1576 -3.4246 -0.8388

JOB |

Energies

Energy Value Units
SCF Done: -997.068803179 Eh
Zero-point correction 0.388825 Eh
Thermal correction to Energy 0.412543 Eh
Thermal correction to Enthalpy 0.413487 Eh
Thermal correction to Gibbs Free Energy 0.336567 Eh
Sum of electronic and zero-point Energies -996.679978 Eh
Sum of electronic and thermal Energies -996.656260 Eh
Sum of electronic and thermal Enthalpies -996.655316 Eh
Sum of electronic and thermal Free Energies -996.732236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5807 3.0823 0.8267 10.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7117 -132.2186 -136.8835 4.1409 -3.1614 0.8079

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