GENERAL INFO

Title: 000103662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 5 F 19 O 4 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: -3205.54838766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 1.8950 0.7389 2.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8338 -239.5112 -231.6138 9.5482 -0.3217 -2.0549

JOB |

Energies

Energy Value Units
SCF Done: -3205.54825621 Eh
Zero-point correction 0.208313 Eh
Thermal correction to Energy 0.247416 Eh
Thermal correction to Enthalpy 0.248360 Eh
Thermal correction to Gibbs Free Energy 0.135697 Eh
Sum of electronic and zero-point Energies -3205.339944 Eh
Sum of electronic and thermal Energies -3205.300841 Eh
Sum of electronic and thermal Enthalpies -3205.299896 Eh
Sum of electronic and thermal Free Energies -3205.412559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 -1.9841 -0.4132 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5099 -240.4927 -231.1266 -9.7704 1.7539 -0.6417

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