GENERAL INFO

Title: 000114557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1303.07008934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8806 0.2328 1.1971 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7955 -77.0889 -78.1704 3.8171 4.3194 -2.0164

JOB |

Energies

Energy Value Units
SCF Done: -1303.07007379 Eh
Zero-point correction 0.116210 Eh
Thermal correction to Energy 0.126244 Eh
Thermal correction to Enthalpy 0.127188 Eh
Thermal correction to Gibbs Free Energy 0.079186 Eh
Sum of electronic and zero-point Energies -1302.953864 Eh
Sum of electronic and thermal Energies -1302.943830 Eh
Sum of electronic and thermal Enthalpies -1302.942885 Eh
Sum of electronic and thermal Free Energies -1302.990888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 0.0287 1.2358 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8423 -77.4618 -78.2622 3.4649 4.7674 -2.5956

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