GENERAL INFO

Title: 000050335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 I 1 N 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: -683.674351759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1904 -0.1773 -2.7360 2.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8785 -65.3048 -64.8490 -0.8424 -0.8964 2.0854

JOB |

Energies

Energy Value Units
SCF Done: -683.674364463 Eh
Zero-point correction 0.127917 Eh
Thermal correction to Energy 0.137642 Eh
Thermal correction to Enthalpy 0.138586 Eh
Thermal correction to Gibbs Free Energy 0.088909 Eh
Sum of electronic and zero-point Energies -683.546448 Eh
Sum of electronic and thermal Energies -683.536722 Eh
Sum of electronic and thermal Enthalpies -683.535778 Eh
Sum of electronic and thermal Free Energies -683.585456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4585 2.3713 1.3121 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3365 -64.0472 -63.6708 -5.7919 -3.2585 2.1162

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