GENERAL INFO

Title: 000145688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1531.91462885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0935 -3.5399 -0.1224 5.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0293 -102.3418 -101.9855 4.9549 -0.4239 -0.1850

JOB |

Energies

Energy Value Units
SCF Done: -1531.91463507 Eh
Zero-point correction 0.180537 Eh
Thermal correction to Energy 0.195855 Eh
Thermal correction to Enthalpy 0.196799 Eh
Thermal correction to Gibbs Free Energy 0.134134 Eh
Sum of electronic and zero-point Energies -1531.734098 Eh
Sum of electronic and thermal Energies -1531.718780 Eh
Sum of electronic and thermal Enthalpies -1531.717836 Eh
Sum of electronic and thermal Free Energies -1531.780501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1688 -3.4530 0.0077 5.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9009 -102.1744 -101.9659 -7.3787 0.0316 0.0482

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