GENERAL INFO

Title: 000179584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 4 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: -2262.30232510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7582 0.1539 -0.5623 3.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0210 -107.4330 -109.7348 -8.1391 7.1611 -7.4701

JOB |

Energies

Energy Value Units
SCF Done: -2262.30227364 Eh
Zero-point correction 0.147531 Eh
Thermal correction to Energy 0.162237 Eh
Thermal correction to Enthalpy 0.163182 Eh
Thermal correction to Gibbs Free Energy 0.103761 Eh
Sum of electronic and zero-point Energies -2262.154742 Eh
Sum of electronic and thermal Energies -2262.140036 Eh
Sum of electronic and thermal Enthalpies -2262.139092 Eh
Sum of electronic and thermal Free Energies -2262.198512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7519 -0.1206 0.6132 3.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7305 -114.3635 -102.6320 3.3081 10.2084 4.9113

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