GENERAL INFO

Title: 000026677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.894664096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5843 0.6775 2.1819 2.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4454 -119.8085 -130.9312 6.3792 -2.7837 1.7581

JOB |

Energies

Energy Value Units
SCF Done: -921.894632845 Eh
Zero-point correction 0.390461 Eh
Thermal correction to Energy 0.410483 Eh
Thermal correction to Enthalpy 0.411427 Eh
Thermal correction to Gibbs Free Energy 0.340377 Eh
Sum of electronic and zero-point Energies -921.504172 Eh
Sum of electronic and thermal Energies -921.484150 Eh
Sum of electronic and thermal Enthalpies -921.483206 Eh
Sum of electronic and thermal Free Energies -921.554256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4756 1.3628 1.8647 2.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6742 -122.9091 -132.6430 5.1628 -2.8866 0.8900

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