GENERAL INFO

Title: 000129557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 8 O 2
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: -4098.79987638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 -0.4609 -1.8803 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2880 -150.9697 -152.1542 -3.7028 -2.7306 -6.4667

JOB |

Energies

Energy Value Units
SCF Done: -4098.79988499 Eh
Zero-point correction 0.100115 Eh
Thermal correction to Energy 0.119557 Eh
Thermal correction to Enthalpy 0.120501 Eh
Thermal correction to Gibbs Free Energy 0.051345 Eh
Sum of electronic and zero-point Energies -4098.699769 Eh
Sum of electronic and thermal Energies -4098.680328 Eh
Sum of electronic and thermal Enthalpies -4098.679384 Eh
Sum of electronic and thermal Free Energies -4098.748540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4209 0.4957 1.8273 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2426 -156.0986 -151.1767 4.2803 -0.4655 -7.2056

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