GENERAL INFO

Title: 000017077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11980
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: -1265.06519004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6134 1.5290 0.0477 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1222 -73.3495 -74.4602 5.0481 -0.1266 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -1265.06517432 Eh
Zero-point correction 0.110161 Eh
Thermal correction to Energy 0.120149 Eh
Thermal correction to Enthalpy 0.121093 Eh
Thermal correction to Gibbs Free Energy 0.073673 Eh
Sum of electronic and zero-point Energies -1264.955013 Eh
Sum of electronic and thermal Energies -1264.945026 Eh
Sum of electronic and thermal Enthalpies -1264.944081 Eh
Sum of electronic and thermal Free Energies -1264.991501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3969 2.6859 0.0542 3.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9050 -64.2315 -74.4595 -5.1386 0.0118 0.1603

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