GENERAL INFO

Title: 000213711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124399
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: -978.427962233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4467 0.2174 -4.0108 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7951 -132.1968 -135.0878 2.6038 1.1552 -3.1307

JOB |

Energies

Energy Value Units
SCF Done: -978.427917093 Eh
Zero-point correction 0.347746 Eh
Thermal correction to Energy 0.367115 Eh
Thermal correction to Enthalpy 0.368059 Eh
Thermal correction to Gibbs Free Energy 0.296984 Eh
Sum of electronic and zero-point Energies -978.080171 Eh
Sum of electronic and thermal Energies -978.060802 Eh
Sum of electronic and thermal Enthalpies -978.059858 Eh
Sum of electronic and thermal Free Energies -978.130933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6526 -0.8245 3.9014 4.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4696 -131.6093 -136.0831 -2.1252 -1.6006 -2.7231

Report data Creative Commons License
This HTML file Creative Commons License