GENERAL INFO

Title: 000233617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N3O
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: -1087.78756573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6136 -1.0610 0.7043 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3598 -140.2170 -149.0844 4.5517 -7.6182 -3.4599

JOB |

Energies

Energy Value Units
SCF Done: -1087.78745641 Eh
Zero-point correction 0.356200 Eh
Thermal correction to Energy 0.377024 Eh
Thermal correction to Enthalpy 0.377969 Eh
Thermal correction to Gibbs Free Energy 0.303647 Eh
Sum of electronic and zero-point Energies -1087.431257 Eh
Sum of electronic and thermal Energies -1087.410432 Eh
Sum of electronic and thermal Enthalpies -1087.409488 Eh
Sum of electronic and thermal Free Energies -1087.483810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4366 -1.6568 0.7062 4.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2911 -138.4918 -149.3880 5.1941 -6.8947 -3.3901

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