GENERAL INFO

Title: 000043215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 1 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: -1323.58129625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1073 2.2641 0.4924 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7025 -134.6830 -136.9497 -2.6871 7.2292 4.7215

JOB |

Energies

Energy Value Units
SCF Done: -1323.58128669 Eh
Zero-point correction 0.318966 Eh
Thermal correction to Energy 0.337694 Eh
Thermal correction to Enthalpy 0.338638 Eh
Thermal correction to Gibbs Free Energy 0.271677 Eh
Sum of electronic and zero-point Energies -1323.262320 Eh
Sum of electronic and thermal Energies -1323.243593 Eh
Sum of electronic and thermal Enthalpies -1323.242649 Eh
Sum of electronic and thermal Free Energies -1323.309609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0334 -0.2273 -0.7475 3.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8984 -124.8109 -135.7495 4.5682 8.2912 2.7026

Report data Creative Commons License
This HTML file Creative Commons License