GENERAL INFO

Title: 000069112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 I 1 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: -815.317675591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1583 -0.3706 -0.1313 5.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7346 -73.8405 -81.3552 2.7158 -0.2336 -0.8668

JOB |

Energies

Energy Value Units
SCF Done: -815.317700853 Eh
Zero-point correction 0.088086 Eh
Thermal correction to Energy 0.097316 Eh
Thermal correction to Enthalpy 0.098260 Eh
Thermal correction to Gibbs Free Energy 0.049823 Eh
Sum of electronic and zero-point Energies -815.229615 Eh
Sum of electronic and thermal Energies -815.220385 Eh
Sum of electronic and thermal Enthalpies -815.219441 Eh
Sum of electronic and thermal Free Energies -815.267878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 5.1360 -0.0650 5.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1165 -73.2380 -81.3565 -7.6668 -0.7520 0.4283

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