GENERAL INFO

Title: 000101641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Cl 1 F 17
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: -2460.22031425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 -0.6071 -0.5555 0.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1847 -152.7955 -154.1947 3.1117 1.8944 1.5300

JOB |

Energies

Energy Value Units
SCF Done: -2460.22034270 Eh
Zero-point correction 0.089499 Eh
Thermal correction to Energy 0.115344 Eh
Thermal correction to Enthalpy 0.116288 Eh
Thermal correction to Gibbs Free Energy 0.033208 Eh
Sum of electronic and zero-point Energies -2460.130844 Eh
Sum of electronic and thermal Energies -2460.104999 Eh
Sum of electronic and thermal Enthalpies -2460.104055 Eh
Sum of electronic and thermal Free Energies -2460.187135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3135 -0.7385 -0.3257 0.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8985 -152.4757 -155.0236 3.4694 0.7363 0.6397

Report data Creative Commons License
This HTML file Creative Commons License