GENERAL INFO

Title: 000107371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1953.20153454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5077 0.3713 -1.5095 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4765 -107.7866 -106.9281 0.3066 -4.2690 -4.6936

JOB |

Energies

Energy Value Units
SCF Done: -1953.20149879 Eh
Zero-point correction 0.165146 Eh
Thermal correction to Energy 0.179986 Eh
Thermal correction to Enthalpy 0.180930 Eh
Thermal correction to Gibbs Free Energy 0.121829 Eh
Sum of electronic and zero-point Energies -1953.036352 Eh
Sum of electronic and thermal Energies -1953.021513 Eh
Sum of electronic and thermal Enthalpies -1953.020569 Eh
Sum of electronic and thermal Free Energies -1953.079670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5253 0.6805 1.3540 3.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2872 -105.2838 -109.3135 -1.0232 -4.1904 4.3683

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