GENERAL INFO

Title: 000011332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1453.39387352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9923 0.0199 3.3191 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0531 -88.4550 -95.4514 -0.0011 5.3590 -0.0767

JOB |

Energies

Energy Value Units
SCF Done: -1453.39387448 Eh
Zero-point correction 0.123599 Eh
Thermal correction to Energy 0.136365 Eh
Thermal correction to Enthalpy 0.137309 Eh
Thermal correction to Gibbs Free Energy 0.080908 Eh
Sum of electronic and zero-point Energies -1453.270275 Eh
Sum of electronic and thermal Energies -1453.257509 Eh
Sum of electronic and thermal Enthalpies -1453.256565 Eh
Sum of electronic and thermal Free Energies -1453.312966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9699 0.0116 3.3325 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8453 -88.4545 -95.4930 -0.0240 5.0427 -0.0620

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