GENERAL INFO

Title: 000007007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 3 O 2
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: -1916.14596802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9115 -1.4179 -1.3768 2.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3518 -106.2220 -107.5010 -7.1146 -1.3778 8.8046

JOB |

Energies

Energy Value Units
SCF Done: -1916.14592638 Eh
Zero-point correction 0.165830 Eh
Thermal correction to Energy 0.181442 Eh
Thermal correction to Enthalpy 0.182386 Eh
Thermal correction to Gibbs Free Energy 0.119632 Eh
Sum of electronic and zero-point Energies -1915.980096 Eh
Sum of electronic and thermal Energies -1915.964485 Eh
Sum of electronic and thermal Enthalpies -1915.963541 Eh
Sum of electronic and thermal Free Energies -1916.026294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6761 1.7019 1.3621 2.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7928 -108.5460 -106.2282 3.5251 3.4040 8.9744

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