GENERAL INFO

Title: 000237128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.48883883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0858 -1.6688 -0.0220 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5041 -78.7280 -90.1375 12.6786 -0.0230 0.0634

JOB |

Energies

Energy Value Units
SCF Done: -1417.48883132 Eh
Zero-point correction 0.147740 Eh
Thermal correction to Energy 0.159858 Eh
Thermal correction to Enthalpy 0.160802 Eh
Thermal correction to Gibbs Free Energy 0.108271 Eh
Sum of electronic and zero-point Energies -1417.341091 Eh
Sum of electronic and thermal Energies -1417.328974 Eh
Sum of electronic and thermal Enthalpies -1417.328030 Eh
Sum of electronic and thermal Free Energies -1417.380560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9863 1.9466 0.0142 5.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4388 -76.1225 -90.1372 -13.2032 0.0163 0.0415

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