GENERAL INFO

Title: 000136268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 4 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: -946.511037271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7305 -1.6971 0.1038 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6217 -63.3220 -66.8354 2.6913 -2.1330 -0.4889

JOB |

Energies

Energy Value Units
SCF Done: -946.511029643 Eh
Zero-point correction 0.021574 Eh
Thermal correction to Energy 0.030066 Eh
Thermal correction to Enthalpy 0.031010 Eh
Thermal correction to Gibbs Free Energy -0.014185 Eh
Sum of electronic and zero-point Energies -946.489455 Eh
Sum of electronic and thermal Energies -946.480964 Eh
Sum of electronic and thermal Enthalpies -946.480019 Eh
Sum of electronic and thermal Free Energies -946.525214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2930 -1.3237 -0.0198 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2831 -65.9692 -67.6722 0.2356 -1.1296 0.4444

Report data Creative Commons License
This HTML file Creative Commons License