GENERAL INFO

Title: 000291010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H2Cl10O4
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: -5510.34511534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5574 -236.5593 -243.8273 -0.0004 -6.1967 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -5510.34512016 Eh
Zero-point correction 0.139917 Eh
Thermal correction to Energy 0.170633 Eh
Thermal correction to Enthalpy 0.171577 Eh
Thermal correction to Gibbs Free Energy 0.068851 Eh
Sum of electronic and zero-point Energies -5510.205203 Eh
Sum of electronic and thermal Energies -5510.174487 Eh
Sum of electronic and thermal Enthalpies -5510.173543 Eh
Sum of electronic and thermal Free Energies -5510.276269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6243 -236.5590 -243.7594 0.0000 -6.2200 0.0003

Report data Creative Commons License
This HTML file Creative Commons License