GENERAL INFO

Title: 000282622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl3F
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: -2246.78026740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7151 0.1886 1.2437 1.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5614 -162.6025 -160.2264 2.9836 7.8016 -0.7537

JOB |

Energies

Energy Value Units
SCF Done: -2246.78025264 Eh
Zero-point correction 0.231907 Eh
Thermal correction to Energy 0.251717 Eh
Thermal correction to Enthalpy 0.252661 Eh
Thermal correction to Gibbs Free Energy 0.181537 Eh
Sum of electronic and zero-point Energies -2246.548346 Eh
Sum of electronic and thermal Energies -2246.528536 Eh
Sum of electronic and thermal Enthalpies -2246.527592 Eh
Sum of electronic and thermal Free Energies -2246.598716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7222 -0.0432 1.2528 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1097 -162.3002 -160.5860 2.0700 -8.4903 0.8061

Report data Creative Commons License
This HTML file Creative Commons License