GENERAL INFO

Title: 000062924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 3 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: -1851.17031941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8842 -0.6336 -4.7074 7.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2099 -168.1268 -188.5907 -3.2722 16.9699 7.0358

JOB |

Energies

Energy Value Units
SCF Done: -1851.17030220 Eh
Zero-point correction 0.451086 Eh
Thermal correction to Energy 0.480765 Eh
Thermal correction to Enthalpy 0.481709 Eh
Thermal correction to Gibbs Free Energy 0.391650 Eh
Sum of electronic and zero-point Energies -1850.719216 Eh
Sum of electronic and thermal Energies -1850.689538 Eh
Sum of electronic and thermal Enthalpies -1850.688593 Eh
Sum of electronic and thermal Free Energies -1850.778652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7261 -0.5504 4.9083 7.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1603 -168.3016 -189.3735 3.6381 20.1162 -7.3398

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