GENERAL INFO

Title: 000156164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 3 O 6 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: -1650.34157952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8165 0.3060 -1.7453 3.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3089 -145.0179 -142.8369 -3.2086 5.3873 0.7754

JOB |

Energies

Energy Value Units
SCF Done: -1650.34157203 Eh
Zero-point correction 0.247219 Eh
Thermal correction to Energy 0.270117 Eh
Thermal correction to Enthalpy 0.271061 Eh
Thermal correction to Gibbs Free Energy 0.187902 Eh
Sum of electronic and zero-point Energies -1650.094353 Eh
Sum of electronic and thermal Energies -1650.071455 Eh
Sum of electronic and thermal Enthalpies -1650.070511 Eh
Sum of electronic and thermal Free Energies -1650.153670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7591 -0.3786 -1.8216 3.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2219 -145.2277 -143.0882 -2.1379 -4.2120 -1.1908

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