GENERAL INFO

Title: 000266003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N3O2
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: -1164.06566666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2145 2.5333 -4.2805 7.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8280 -149.8487 -157.0595 -13.9902 -6.5709 -0.6230

JOB |

Energies

Energy Value Units
SCF Done: -1164.06573078 Eh
Zero-point correction 0.380765 Eh
Thermal correction to Energy 0.404478 Eh
Thermal correction to Enthalpy 0.405422 Eh
Thermal correction to Gibbs Free Energy 0.324781 Eh
Sum of electronic and zero-point Energies -1163.684966 Eh
Sum of electronic and thermal Energies -1163.661253 Eh
Sum of electronic and thermal Enthalpies -1163.660309 Eh
Sum of electronic and thermal Free Energies -1163.740950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6404 -0.9392 -4.3852 7.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3452 -156.1010 -157.4980 -3.0415 5.5937 2.4529

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