GENERAL INFO

Title: 000066961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 I 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: -586.670007128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5593 1.7630 0.0001 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6400 -49.6147 -50.4775 -5.8265 -0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -586.670006240 Eh
Zero-point correction 0.037392 Eh
Thermal correction to Energy 0.043423 Eh
Thermal correction to Enthalpy 0.044367 Eh
Thermal correction to Gibbs Free Energy 0.004788 Eh
Sum of electronic and zero-point Energies -586.632614 Eh
Sum of electronic and thermal Energies -586.626583 Eh
Sum of electronic and thermal Enthalpies -586.625639 Eh
Sum of electronic and thermal Free Energies -586.665218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5720 1.7516 0.0001 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6490 -48.6521 -50.4775 -7.6543 -0.0013 0.0004

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