GENERAL INFO

Title: 000030440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -998.269845969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1838 -2.9981 -1.2486 5.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7952 -136.4828 -140.4589 13.5073 4.5283 -0.9997

JOB |

Energies

Energy Value Units
SCF Done: -998.269865314 Eh
Zero-point correction 0.415670 Eh
Thermal correction to Energy 0.438759 Eh
Thermal correction to Enthalpy 0.439703 Eh
Thermal correction to Gibbs Free Energy 0.359365 Eh
Sum of electronic and zero-point Energies -997.854195 Eh
Sum of electronic and thermal Energies -997.831107 Eh
Sum of electronic and thermal Enthalpies -997.830162 Eh
Sum of electronic and thermal Free Energies -997.910500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1348 -3.1854 -0.8977 5.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7097 -137.8648 -140.1295 13.0749 3.0893 -1.3874

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