GENERAL INFO

Title: 000001482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 3 O 3
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: -1952.01385130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1654 2.7716 -0.2558 4.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7481 -111.7240 -106.7342 -15.3794 1.4428 -1.0169

JOB |

Energies

Energy Value Units
SCF Done: -1952.01389076 Eh
Zero-point correction 0.141962 Eh
Thermal correction to Energy 0.157700 Eh
Thermal correction to Enthalpy 0.158644 Eh
Thermal correction to Gibbs Free Energy 0.094659 Eh
Sum of electronic and zero-point Energies -1951.871928 Eh
Sum of electronic and thermal Energies -1951.856191 Eh
Sum of electronic and thermal Enthalpies -1951.855247 Eh
Sum of electronic and thermal Free Energies -1951.919232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0552 -2.9019 -0.1010 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1292 -109.9865 -106.9185 17.5238 0.5647 -0.5624

Report data Creative Commons License
This HTML file Creative Commons License