GENERAL INFO

Title: 000219290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO
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: -977.185963701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4526 -2.6434 -0.6564 3.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8940 -135.2179 -145.0346 12.6054 -3.9894 -5.3649

JOB |

Energies

Energy Value Units
SCF Done: -977.185918100 Eh
Zero-point correction 0.320672 Eh
Thermal correction to Energy 0.340929 Eh
Thermal correction to Enthalpy 0.341874 Eh
Thermal correction to Gibbs Free Energy 0.266412 Eh
Sum of electronic and zero-point Energies -976.865246 Eh
Sum of electronic and thermal Energies -976.844989 Eh
Sum of electronic and thermal Enthalpies -976.844045 Eh
Sum of electronic and thermal Free Energies -976.919506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 -2.5317 1.0200 3.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6334 -134.2233 -146.4354 -12.7287 -1.6000 3.6745

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