GENERAL INFO

Title: 000053280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 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: -1415.32304703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0225 0.3475 -1.6300 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2220 -68.6995 -84.2399 -14.7692 -2.1901 1.9929

JOB |

Energies

Energy Value Units
SCF Done: -1415.32302533 Eh
Zero-point correction 0.117784 Eh
Thermal correction to Energy 0.130085 Eh
Thermal correction to Enthalpy 0.131030 Eh
Thermal correction to Gibbs Free Energy 0.079020 Eh
Sum of electronic and zero-point Energies -1415.205241 Eh
Sum of electronic and thermal Energies -1415.192940 Eh
Sum of electronic and thermal Enthalpies -1415.191996 Eh
Sum of electronic and thermal Free Energies -1415.244005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1300 -0.2520 1.5758 1.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7423 -65.8454 -84.4739 12.3283 2.5414 1.8258

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