GENERAL INFO

Title: 000137583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -741.365840830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3673 0.2417 0.0444 3.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5867 -68.6732 -77.7997 -1.1479 -0.1493 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -741.365734541 Eh
Zero-point correction 0.105773 Eh
Thermal correction to Energy 0.114920 Eh
Thermal correction to Enthalpy 0.115864 Eh
Thermal correction to Gibbs Free Energy 0.068897 Eh
Sum of electronic and zero-point Energies -741.259961 Eh
Sum of electronic and thermal Energies -741.250814 Eh
Sum of electronic and thermal Enthalpies -741.249870 Eh
Sum of electronic and thermal Free Energies -741.296838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0924 -1.3556 0.0549 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0472 -70.7276 -77.7986 -0.6455 -0.1921 -0.1081

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