GENERAL INFO

Title: 000069766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 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: -912.586674228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3361 -0.0653 -1.4093 1.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6425 -104.0911 -101.9809 -20.4475 5.4238 -2.4872

JOB |

Energies

Energy Value Units
SCF Done: -912.586667060 Eh
Zero-point correction 0.190940 Eh
Thermal correction to Energy 0.205816 Eh
Thermal correction to Enthalpy 0.206760 Eh
Thermal correction to Gibbs Free Energy 0.146439 Eh
Sum of electronic and zero-point Energies -912.395727 Eh
Sum of electronic and thermal Energies -912.380851 Eh
Sum of electronic and thermal Enthalpies -912.379907 Eh
Sum of electronic and thermal Free Energies -912.440228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2485 0.0093 -1.4891 1.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2593 -103.6104 -103.1618 -20.7990 3.9938 -1.4437

Report data Creative Commons License
This HTML file Creative Commons License