GENERAL INFO

Title: 000111907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 F 11 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2182.67246195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5739 2.7888 2.8418 26.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
4.0186 -159.0714 -150.6205 15.3982 -2.1524 -6.4822

JOB |

Energies

Energy Value Units
SCF Done: -2182.67241582 Eh
Zero-point correction 0.286157 Eh
Thermal correction to Energy 0.317263 Eh
Thermal correction to Enthalpy 0.318207 Eh
Thermal correction to Gibbs Free Energy 0.220882 Eh
Sum of electronic and zero-point Energies -2182.386259 Eh
Sum of electronic and thermal Energies -2182.355153 Eh
Sum of electronic and thermal Enthalpies -2182.354209 Eh
Sum of electronic and thermal Free Energies -2182.451534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.9126 2.2435 -3.2561 26.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8748 -150.2973 -157.7682 -20.5666 1.6906 7.5011

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