GENERAL INFO

Title: 000138414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72141
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: -741.365654802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3615 1.7244 0.0000 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4885 -67.6363 -77.8440 1.9870 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -741.365618328 Eh
Zero-point correction 0.106042 Eh
Thermal correction to Energy 0.114916 Eh
Thermal correction to Enthalpy 0.115861 Eh
Thermal correction to Gibbs Free Energy 0.070259 Eh
Sum of electronic and zero-point Energies -741.259576 Eh
Sum of electronic and thermal Energies -741.250702 Eh
Sum of electronic and thermal Enthalpies -741.249758 Eh
Sum of electronic and thermal Free Energies -741.295359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 -2.2688 0.0000 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6127 -70.1144 -77.8448 -0.9012 -0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License