GENERAL INFO

Title: 000141766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73116
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: -741.369139315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3112 1.9932 0.0008 2.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2186 -68.2748 -77.8131 0.0597 0.0022 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -741.369063278 Eh
Zero-point correction 0.105882 Eh
Thermal correction to Energy 0.114847 Eh
Thermal correction to Enthalpy 0.115791 Eh
Thermal correction to Gibbs Free Energy 0.069781 Eh
Sum of electronic and zero-point Energies -741.263181 Eh
Sum of electronic and thermal Energies -741.254216 Eh
Sum of electronic and thermal Enthalpies -741.253272 Eh
Sum of electronic and thermal Free Energies -741.299282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5258 2.3274 -0.0001 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3722 -66.3851 -77.8130 4.0906 -0.0009 -0.0003

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