GENERAL INFO

Title: 000164157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 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: -1087.77716736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7987 0.5838 -3.0463 3.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6060 -146.6833 -141.1608 13.4057 -10.4604 7.7804

JOB |

Energies

Energy Value Units
SCF Done: -1087.77716887 Eh
Zero-point correction 0.356018 Eh
Thermal correction to Energy 0.377373 Eh
Thermal correction to Enthalpy 0.378317 Eh
Thermal correction to Gibbs Free Energy 0.301227 Eh
Sum of electronic and zero-point Energies -1087.421150 Eh
Sum of electronic and thermal Energies -1087.399796 Eh
Sum of electronic and thermal Enthalpies -1087.398851 Eh
Sum of electronic and thermal Free Energies -1087.475942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1719 0.5784 -2.7944 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9596 -149.0086 -147.4746 5.9942 7.8574 -12.9582

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