GENERAL INFO

Title: s_C7F7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3738
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7F7
Calculation type: Geometry optimization Minimum
Method(s): RBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -965.424506115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6980 -64.7360 -67.7603 -0.0086 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -965.424506115 Eh
Zero-point correction 0.058627 Eh
Thermal correction to Energy 0.070141 Eh
Thermal correction to Enthalpy 0.071086 Eh
Thermal correction to Gibbs Free Energy 0.020841 Eh
Sum of electronic and zero-point Energies -965.365880 Eh
Sum of electronic and thermal Energies -965.354365 Eh
Sum of electronic and thermal Enthalpies -965.353421 Eh
Sum of electronic and thermal Free Energies -965.403665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6980 -64.7360 -67.7603 -0.0086 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License