GENERAL INFO

Title: 000160732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 14 N 1 O 6 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: -2606.14168357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 0.5178 -0.4807 0.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9033 -184.5981 -179.0962 -7.9988 -26.9462 1.6492

JOB |

Energies

Energy Value Units
SCF Done: -2606.14166586 Eh
Zero-point correction 0.137885 Eh
Thermal correction to Energy 0.170403 Eh
Thermal correction to Enthalpy 0.171347 Eh
Thermal correction to Gibbs Free Energy 0.069559 Eh
Sum of electronic and zero-point Energies -2606.003781 Eh
Sum of electronic and thermal Energies -2605.971263 Eh
Sum of electronic and thermal Enthalpies -2605.970319 Eh
Sum of electronic and thermal Free Energies -2606.072107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2501 0.4606 -0.5718 0.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9433 -184.4309 -173.1181 -10.3152 -29.3502 2.9305

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