GENERAL INFO

Title: 000116608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1994.09658868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2295 -3.0425 -1.9616 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3091 -156.4459 -179.0049 -0.9028 -4.6606 -3.6560

JOB |

Energies

Energy Value Units
SCF Done: -1994.09665304 Eh
Zero-point correction 0.409963 Eh
Thermal correction to Energy 0.439005 Eh
Thermal correction to Enthalpy 0.439949 Eh
Thermal correction to Gibbs Free Energy 0.351000 Eh
Sum of electronic and zero-point Energies -1993.686690 Eh
Sum of electronic and thermal Energies -1993.657648 Eh
Sum of electronic and thermal Enthalpies -1993.656704 Eh
Sum of electronic and thermal Free Energies -1993.745653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8626 -2.8634 1.7143 3.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9724 -155.2413 -177.8627 3.8758 -7.9239 3.3056

Report data Creative Commons License
This HTML file Creative Commons License