GENERAL INFO

Title: 000183424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113357
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: -1280.85866865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2631 -1.1282 -1.1730 5.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0043 -114.3360 -122.7657 -5.0188 -4.6958 -1.2253

JOB |

Energies

Energy Value Units
SCF Done: -1280.85872482 Eh
Zero-point correction 0.338294 Eh
Thermal correction to Energy 0.361253 Eh
Thermal correction to Enthalpy 0.362197 Eh
Thermal correction to Gibbs Free Energy 0.281608 Eh
Sum of electronic and zero-point Energies -1280.520431 Eh
Sum of electronic and thermal Energies -1280.497472 Eh
Sum of electronic and thermal Enthalpies -1280.496528 Eh
Sum of electronic and thermal Free Energies -1280.577117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3211 1.4247 -0.0692 5.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1531 -117.4413 -118.8932 5.7941 -2.2100 -3.4390

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