GENERAL INFO

Title: 000153551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -1162.92663462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5936 -6.1935 -1.5790 7.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2437 -143.5392 -161.2385 25.6833 -10.0395 -1.9306

JOB |

Energies

Energy Value Units
SCF Done: -1162.92664478 Eh
Zero-point correction 0.359341 Eh
Thermal correction to Energy 0.382711 Eh
Thermal correction to Enthalpy 0.383655 Eh
Thermal correction to Gibbs Free Energy 0.306173 Eh
Sum of electronic and zero-point Energies -1162.567303 Eh
Sum of electronic and thermal Energies -1162.543934 Eh
Sum of electronic and thermal Enthalpies -1162.542989 Eh
Sum of electronic and thermal Free Energies -1162.620471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7631 6.0088 -1.7783 7.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4442 -141.7413 -161.4313 25.7082 8.9349 1.4952

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