GENERAL INFO

Title: 000104529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 4 O 2 S 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: -1484.87513139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4280 0.8052 -1.8797 4.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3915 -126.3902 -126.1917 2.7606 -5.5133 -9.7368

JOB |

Energies

Energy Value Units
SCF Done: -1484.87515667 Eh
Zero-point correction 0.186457 Eh
Thermal correction to Energy 0.205421 Eh
Thermal correction to Enthalpy 0.206365 Eh
Thermal correction to Gibbs Free Energy 0.132688 Eh
Sum of electronic and zero-point Energies -1484.688700 Eh
Sum of electronic and thermal Energies -1484.669736 Eh
Sum of electronic and thermal Enthalpies -1484.668791 Eh
Sum of electronic and thermal Free Energies -1484.742468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3879 -1.0959 -1.8265 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0481 -125.1199 -127.2365 2.9553 4.9535 9.9728

Report data Creative Commons License
This HTML file Creative Commons License