GENERAL INFO

Title: 000011644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -510.638013287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2659 -1.8162 0.0005 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7226 -38.0401 -39.8353 1.5634 0.0041 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -510.638000847 Eh
Zero-point correction 0.027621 Eh
Thermal correction to Energy 0.031520 Eh
Thermal correction to Enthalpy 0.032464 Eh
Thermal correction to Gibbs Free Energy -0.001350 Eh
Sum of electronic and zero-point Energies -510.610379 Eh
Sum of electronic and thermal Energies -510.606481 Eh
Sum of electronic and thermal Enthalpies -510.605537 Eh
Sum of electronic and thermal Free Energies -510.639351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2306 1.8210 0.0005 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0412 -37.5144 -39.8353 3.0787 -0.0039 0.0000

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