GENERAL INFO

Title: 000015684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11263
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: -1265.05564615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 -0.4254 1.3486 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1026 -66.7675 -74.3593 -3.3050 -3.6694 -4.1054

JOB |

Energies

Energy Value Units
SCF Done: -1265.05564516 Eh
Zero-point correction 0.111158 Eh
Thermal correction to Energy 0.120753 Eh
Thermal correction to Enthalpy 0.121697 Eh
Thermal correction to Gibbs Free Energy 0.075279 Eh
Sum of electronic and zero-point Energies -1264.944487 Eh
Sum of electronic and thermal Energies -1264.934892 Eh
Sum of electronic and thermal Enthalpies -1264.933948 Eh
Sum of electronic and thermal Free Energies -1264.980366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3998 -0.5184 -1.2988 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4682 -66.5098 -74.9618 4.3695 -3.7669 4.0419

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