GENERAL INFO

Title: 000237379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl2O2
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: -1264.08382052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2278 1.8746 0.8940 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2987 -66.3055 -72.7199 -5.3604 2.3283 4.1002

JOB |

Energies

Energy Value Units
SCF Done: -1264.08381539 Eh
Zero-point correction 0.100991 Eh
Thermal correction to Energy 0.111471 Eh
Thermal correction to Enthalpy 0.112416 Eh
Thermal correction to Gibbs Free Energy 0.062048 Eh
Sum of electronic and zero-point Energies -1263.982824 Eh
Sum of electronic and thermal Energies -1263.972344 Eh
Sum of electronic and thermal Enthalpies -1263.971400 Eh
Sum of electronic and thermal Free Energies -1264.021768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3973 1.4109 0.9282 4.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6819 -69.1414 -72.0537 -0.4613 5.6945 4.1119

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