GENERAL INFO

Title: 000037144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1249.29335399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2818 0.5786 1.9589 7.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0444 -119.2873 -130.9311 1.1767 -0.1195 -3.4932

JOB |

Energies

Energy Value Units
SCF Done: -1249.29333017 Eh
Zero-point correction 0.193021 Eh
Thermal correction to Energy 0.211830 Eh
Thermal correction to Enthalpy 0.212774 Eh
Thermal correction to Gibbs Free Energy 0.143615 Eh
Sum of electronic and zero-point Energies -1249.100309 Eh
Sum of electronic and thermal Energies -1249.081500 Eh
Sum of electronic and thermal Enthalpies -1249.080556 Eh
Sum of electronic and thermal Free Energies -1249.149715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1903 2.1001 -1.0423 7.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9544 -123.0604 -127.6286 -0.7667 -0.6636 6.1972

Report data Creative Commons License
This HTML file Creative Commons License