GENERAL INFO

Title: 000067820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 15 O 3 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: -2386.51029247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6067 1.3815 1.5704 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8309 -151.0631 -157.4402 -7.6012 -6.2734 5.9079

JOB |

Energies

Energy Value Units
SCF Done: -2386.51028560 Eh
Zero-point correction 0.096787 Eh
Thermal correction to Energy 0.124508 Eh
Thermal correction to Enthalpy 0.125452 Eh
Thermal correction to Gibbs Free Energy 0.037510 Eh
Sum of electronic and zero-point Energies -2386.413498 Eh
Sum of electronic and thermal Energies -2386.385777 Eh
Sum of electronic and thermal Enthalpies -2386.384833 Eh
Sum of electronic and thermal Free Energies -2386.472776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5769 -1.5237 1.4653 2.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0717 -150.8828 -158.1074 -8.2319 5.7228 -5.3166

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