GENERAL INFO

Title: 000249670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl3NO
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: -2276.84039673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0803 2.3383 1.3802 4.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9958 -169.8704 -161.2918 12.7158 9.8499 1.9942

JOB |

Energies

Energy Value Units
SCF Done: -2276.84037406 Eh
Zero-point correction 0.237480 Eh
Thermal correction to Energy 0.258176 Eh
Thermal correction to Enthalpy 0.259120 Eh
Thermal correction to Gibbs Free Energy 0.185038 Eh
Sum of electronic and zero-point Energies -2276.602894 Eh
Sum of electronic and thermal Energies -2276.582198 Eh
Sum of electronic and thermal Enthalpies -2276.581254 Eh
Sum of electronic and thermal Free Energies -2276.655336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0342 2.7656 -0.0908 4.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6622 -165.8668 -165.6039 17.9268 1.2773 4.8233

Report data Creative Commons License
This HTML file Creative Commons License