GENERAL INFO

Title: 000102902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83976
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: -1303.12389295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7252 -0.5656 0.9479 3.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9040 -78.1246 -78.5327 -4.3741 0.5393 -7.5430

JOB |

Energies

Energy Value Units
SCF Done: -1303.12386184 Eh
Zero-point correction 0.116822 Eh
Thermal correction to Energy 0.127160 Eh
Thermal correction to Enthalpy 0.128104 Eh
Thermal correction to Gibbs Free Energy 0.078017 Eh
Sum of electronic and zero-point Energies -1303.007040 Eh
Sum of electronic and thermal Energies -1302.996702 Eh
Sum of electronic and thermal Enthalpies -1302.995757 Eh
Sum of electronic and thermal Free Energies -1303.045845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6124 -0.5700 -1.3115 3.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5850 -85.4724 -71.7534 2.9380 -4.0146 1.3800

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