GENERAL INFO

Title: 000296700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO
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: -978.346592322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0376 3.6674 2.3940 4.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9411 -131.2810 -134.2258 1.0818 -3.0783 -3.9753

JOB |

Energies

Energy Value Units
SCF Done: -978.346543129 Eh
Zero-point correction 0.343806 Eh
Thermal correction to Energy 0.363982 Eh
Thermal correction to Enthalpy 0.364926 Eh
Thermal correction to Gibbs Free Energy 0.291209 Eh
Sum of electronic and zero-point Energies -978.002737 Eh
Sum of electronic and thermal Energies -977.982561 Eh
Sum of electronic and thermal Enthalpies -977.981617 Eh
Sum of electronic and thermal Free Energies -978.055335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0956 -2.1174 3.3743 4.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0141 -128.2851 -137.1736 2.3008 0.5649 -0.0719

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