GENERAL INFO

Title: 000084893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 I 2 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: -901.287570446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9718 -1.9276 -0.0532 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8034 -100.5105 -106.6035 9.2608 0.6495 0.9827

JOB |

Energies

Energy Value Units
SCF Done: -901.287497069 Eh
Zero-point correction 0.081405 Eh
Thermal correction to Energy 0.093428 Eh
Thermal correction to Enthalpy 0.094373 Eh
Thermal correction to Gibbs Free Energy 0.037858 Eh
Sum of electronic and zero-point Energies -901.206092 Eh
Sum of electronic and thermal Energies -901.194069 Eh
Sum of electronic and thermal Enthalpies -901.193124 Eh
Sum of electronic and thermal Free Energies -901.249639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0938 -0.5273 -0.0367 2.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6350 -96.1296 -106.6945 10.5138 0.1809 -0.2422

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