GENERAL INFO

Title: 000101064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81048
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: -741.368484991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8086 -0.7678 1.5870 3.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8386 -69.7813 -77.0949 1.9180 6.1016 -2.9654

JOB |

Energies

Energy Value Units
SCF Done: -741.368530861 Eh
Zero-point correction 0.107216 Eh
Thermal correction to Energy 0.115793 Eh
Thermal correction to Enthalpy 0.116737 Eh
Thermal correction to Gibbs Free Energy 0.070822 Eh
Sum of electronic and zero-point Energies -741.261315 Eh
Sum of electronic and thermal Energies -741.252738 Eh
Sum of electronic and thermal Enthalpies -741.251794 Eh
Sum of electronic and thermal Free Energies -741.297709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8807 -2.2986 1.4740 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5451 -73.7476 -75.7646 -3.3492 2.0093 6.4752

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