GENERAL INFO

Title: 000088801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 1
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: -1265.04626838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 1.7530 0.0266 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1700 -63.8977 -74.4022 -6.9678 -0.0718 0.1119

JOB |

Energies

Energy Value Units
SCF Done: -1265.04629078 Eh
Zero-point correction 0.111179 Eh
Thermal correction to Energy 0.120701 Eh
Thermal correction to Enthalpy 0.121646 Eh
Thermal correction to Gibbs Free Energy 0.073545 Eh
Sum of electronic and zero-point Energies -1264.935112 Eh
Sum of electronic and thermal Energies -1264.925589 Eh
Sum of electronic and thermal Enthalpies -1264.924645 Eh
Sum of electronic and thermal Free Energies -1264.972746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 -1.7591 0.0198 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5506 -63.6949 -74.4030 -6.2040 0.0549 -0.0677

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