GENERAL INFO

Title: 000186099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 O 3
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: -1237.91049116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2527 -3.8139 -1.5412 4.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1365 -176.6521 -157.8509 -17.2835 -12.9263 -7.7117

JOB |

Energies

Energy Value Units
SCF Done: -1237.91048088 Eh
Zero-point correction 0.356613 Eh
Thermal correction to Energy 0.382379 Eh
Thermal correction to Enthalpy 0.383323 Eh
Thermal correction to Gibbs Free Energy 0.299931 Eh
Sum of electronic and zero-point Energies -1237.553868 Eh
Sum of electronic and thermal Energies -1237.528102 Eh
Sum of electronic and thermal Enthalpies -1237.527158 Eh
Sum of electronic and thermal Free Energies -1237.610550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4643 -4.1120 -1.1672 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6371 -169.7496 -155.9601 -18.3733 -11.7467 -2.6916

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