GENERAL INFO

Title: 000016125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10946
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: -1265.04673683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 1.8074 0.0007 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9072 -59.1386 -74.4401 -8.6891 -0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1265.04674920 Eh
Zero-point correction 0.110970 Eh
Thermal correction to Energy 0.120577 Eh
Thermal correction to Enthalpy 0.121521 Eh
Thermal correction to Gibbs Free Energy 0.075242 Eh
Sum of electronic and zero-point Energies -1264.935779 Eh
Sum of electronic and thermal Energies -1264.926173 Eh
Sum of electronic and thermal Enthalpies -1264.925228 Eh
Sum of electronic and thermal Free Energies -1264.971508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 1.7351 0.0007 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9099 -56.0654 -74.4409 -3.0885 -0.0015 0.0006

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