GENERAL INFO

Title: 000241063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.54754109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0664 -0.5189 -0.5668 0.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4583 -136.3333 -138.8873 2.4266 -2.3666 -7.0552

JOB |

Energies

Energy Value Units
SCF Done: -1053.54750597 Eh
Zero-point correction 0.350795 Eh
Thermal correction to Energy 0.371474 Eh
Thermal correction to Enthalpy 0.372418 Eh
Thermal correction to Gibbs Free Energy 0.297711 Eh
Sum of electronic and zero-point Energies -1053.196711 Eh
Sum of electronic and thermal Energies -1053.176032 Eh
Sum of electronic and thermal Enthalpies -1053.175088 Eh
Sum of electronic and thermal Free Energies -1053.249795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 -0.4534 -0.6208 0.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4735 -134.8401 -140.3664 2.6317 -2.0886 -6.6151

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