GENERAL INFO

Title: 000183427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 F 3 O 1 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: -1280.85425890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -4.2346 2.0449 4.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3485 -120.8158 -122.0113 -9.2101 4.4071 -0.2842

JOB |

Energies

Energy Value Units
SCF Done: -1280.85428852 Eh
Zero-point correction 0.338192 Eh
Thermal correction to Energy 0.361032 Eh
Thermal correction to Enthalpy 0.361976 Eh
Thermal correction to Gibbs Free Energy 0.281651 Eh
Sum of electronic and zero-point Energies -1280.516097 Eh
Sum of electronic and thermal Energies -1280.493257 Eh
Sum of electronic and thermal Enthalpies -1280.492312 Eh
Sum of electronic and thermal Free Energies -1280.572638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.2963 2.0124 4.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7981 -124.3475 -121.3152 -10.1399 -5.5518 0.0965

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