GENERAL INFO

Title: 000057907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 6 O 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: -1098.27943276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3693 0.6079 -0.9335 4.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1575 -107.0567 -99.6771 3.9397 -1.5115 1.9224

JOB |

Energies

Energy Value Units
SCF Done: -1098.27943887 Eh
Zero-point correction 0.192226 Eh
Thermal correction to Energy 0.209540 Eh
Thermal correction to Enthalpy 0.210484 Eh
Thermal correction to Gibbs Free Energy 0.145532 Eh
Sum of electronic and zero-point Energies -1098.087213 Eh
Sum of electronic and thermal Energies -1098.069899 Eh
Sum of electronic and thermal Enthalpies -1098.068955 Eh
Sum of electronic and thermal Free Energies -1098.133907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3567 -0.5303 1.0336 4.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3029 -106.6895 -100.0955 -3.6523 1.7226 2.5518

Report data Creative Commons License
This HTML file Creative Commons License