GENERAL INFO

Title: 000082527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -628.405425882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1866 3.1386 0.4484 3.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6054 -59.0802 -58.5386 -3.5151 -2.4098 -0.4557

JOB |

Energies

Energy Value Units
SCF Done: -628.405389120 Eh
Zero-point correction 0.112144 Eh
Thermal correction to Energy 0.120072 Eh
Thermal correction to Enthalpy 0.121016 Eh
Thermal correction to Gibbs Free Energy 0.076225 Eh
Sum of electronic and zero-point Energies -628.293245 Eh
Sum of electronic and thermal Energies -628.285317 Eh
Sum of electronic and thermal Enthalpies -628.284373 Eh
Sum of electronic and thermal Free Energies -628.329164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 3.1028 0.3293 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0325 -57.3732 -58.2924 -8.6072 -2.0666 -0.1809

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