GENERAL INFO

Title: 000183423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1241.60637262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0323 2.4380 -2.3480 5.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5551 -110.9252 -112.9640 -8.2018 7.6534 -3.5975

JOB |

Energies

Energy Value Units
SCF Done: -1241.60631619 Eh
Zero-point correction 0.309992 Eh
Thermal correction to Energy 0.330939 Eh
Thermal correction to Enthalpy 0.331883 Eh
Thermal correction to Gibbs Free Energy 0.255901 Eh
Sum of electronic and zero-point Energies -1241.296325 Eh
Sum of electronic and thermal Energies -1241.275378 Eh
Sum of electronic and thermal Enthalpies -1241.274433 Eh
Sum of electronic and thermal Free Energies -1241.350415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9356 2.2119 -2.7080 5.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3858 -112.4800 -112.2169 -8.0498 9.5672 -3.3038

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