GENERAL INFO

Title: 000178281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 N 2 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: -1840.67651504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2067 -1.1976 -3.0945 7.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7588 -154.3660 -150.3051 5.5862 11.0730 2.7177

JOB |

Energies

Energy Value Units
SCF Done: -1840.67648741 Eh
Zero-point correction 0.367257 Eh
Thermal correction to Energy 0.392206 Eh
Thermal correction to Enthalpy 0.393150 Eh
Thermal correction to Gibbs Free Energy 0.307940 Eh
Sum of electronic and zero-point Energies -1840.309231 Eh
Sum of electronic and thermal Energies -1840.284281 Eh
Sum of electronic and thermal Enthalpies -1840.283337 Eh
Sum of electronic and thermal Free Energies -1840.368547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7546 -0.7581 1.8268 7.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2631 -153.5015 -146.2497 -4.1101 5.4744 -4.5698

Report data Creative Commons License
This HTML file Creative Commons License