GENERAL INFO

Title: 000220510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7Cl3F11
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: -2743.54231094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2802 -0.3445 0.3524 0.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0114 -140.2376 -138.1270 -0.0312 -4.8493 -0.2891

JOB |

Energies

Energy Value Units
SCF Done: -2743.54227570 Eh
Zero-point correction 0.070142 Eh
Thermal correction to Energy 0.091778 Eh
Thermal correction to Enthalpy 0.092722 Eh
Thermal correction to Gibbs Free Energy 0.018160 Eh
Sum of electronic and zero-point Energies -2743.472134 Eh
Sum of electronic and thermal Energies -2743.450498 Eh
Sum of electronic and thermal Enthalpies -2743.449554 Eh
Sum of electronic and thermal Free Energies -2743.524116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 0.3355 0.3457 0.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4585 -140.2534 -138.5130 -0.0866 4.7685 0.1876

Report data Creative Commons License
This HTML file Creative Commons License