GENERAL INFO

Title: 000185195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111317
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: -1280.84889772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2843 -2.4254 0.0534 4.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4353 -125.1307 -116.5291 -8.9431 0.3964 0.1685

JOB |

Energies

Energy Value Units
SCF Done: -1280.84889679 Eh
Zero-point correction 0.338037 Eh
Thermal correction to Energy 0.361198 Eh
Thermal correction to Enthalpy 0.362142 Eh
Thermal correction to Gibbs Free Energy 0.278852 Eh
Sum of electronic and zero-point Energies -1280.510860 Eh
Sum of electronic and thermal Energies -1280.487699 Eh
Sum of electronic and thermal Enthalpies -1280.486754 Eh
Sum of electronic and thermal Free Energies -1280.570045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2818 -2.4302 0.0224 4.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7476 -125.0173 -116.5241 -8.6632 0.0845 0.0481

Report data Creative Commons License
This HTML file Creative Commons License