GENERAL INFO

Title: 000001633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1088.02815598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3734 -3.2734 1.1918 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5717 -138.9079 -154.9328 18.0432 -21.6330 0.9966

JOB |

Energies

Energy Value Units
SCF Done: -1088.02804175 Eh
Zero-point correction 0.372748 Eh
Thermal correction to Energy 0.394422 Eh
Thermal correction to Enthalpy 0.395366 Eh
Thermal correction to Gibbs Free Energy 0.318230 Eh
Sum of electronic and zero-point Energies -1087.655294 Eh
Sum of electronic and thermal Energies -1087.633620 Eh
Sum of electronic and thermal Enthalpies -1087.632676 Eh
Sum of electronic and thermal Free Energies -1087.709811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2863 -3.1139 -1.7866 5.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8799 -139.9090 -154.4728 -13.4252 -24.6954 1.4202

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