GENERAL INFO

Title: 000200272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 O 1
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: -1435.33251573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3765 2.9723 -0.4187 3.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2949 -151.1431 -143.8075 -5.5016 7.5049 -0.1631

JOB |

Energies

Energy Value Units
SCF Done: -1435.33249440 Eh
Zero-point correction 0.371690 Eh
Thermal correction to Energy 0.394264 Eh
Thermal correction to Enthalpy 0.395208 Eh
Thermal correction to Gibbs Free Energy 0.315940 Eh
Sum of electronic and zero-point Energies -1434.960805 Eh
Sum of electronic and thermal Energies -1434.938231 Eh
Sum of electronic and thermal Enthalpies -1434.937287 Eh
Sum of electronic and thermal Free Energies -1435.016554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3593 -3.0096 0.0070 3.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5370 -150.3612 -143.6207 -6.1203 -6.7891 1.4738

Report data Creative Commons License
This HTML file Creative Commons License