GENERAL INFO

Title: 000033983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 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: -1763.68956607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1419 -0.1633 -0.4729 0.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2956 -89.2159 -92.8286 4.9407 -6.6601 -3.4864

JOB |

Energies

Energy Value Units
SCF Done: -1763.68953870 Eh
Zero-point correction 0.129877 Eh
Thermal correction to Energy 0.141765 Eh
Thermal correction to Enthalpy 0.142709 Eh
Thermal correction to Gibbs Free Energy 0.089660 Eh
Sum of electronic and zero-point Energies -1763.559662 Eh
Sum of electronic and thermal Energies -1763.547774 Eh
Sum of electronic and thermal Enthalpies -1763.546830 Eh
Sum of electronic and thermal Free Energies -1763.599878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -0.0250 -0.5056 0.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0358 -86.0722 -94.2014 6.1019 4.2248 2.0615

Report data Creative Commons License
This HTML file Creative Commons License