GENERAL INFO

Title: 000262006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24ClNO2
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: -1782.90643149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8832 2.8675 -0.7775 4.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0507 -182.7224 -192.2005 -2.0771 -5.9829 9.2225

JOB |

Energies

Energy Value Units
SCF Done: -1782.90638475 Eh
Zero-point correction 0.447055 Eh
Thermal correction to Energy 0.475282 Eh
Thermal correction to Enthalpy 0.476226 Eh
Thermal correction to Gibbs Free Energy 0.384928 Eh
Sum of electronic and zero-point Energies -1782.459330 Eh
Sum of electronic and thermal Energies -1782.431103 Eh
Sum of electronic and thermal Enthalpies -1782.430158 Eh
Sum of electronic and thermal Free Energies -1782.521457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 3.9877 1.1458 4.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0447 -183.7275 -194.4688 -2.9732 7.0548 -5.9366

Report data Creative Commons License
This HTML file Creative Commons License