GENERAL INFO

Title: 000104231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 O 2 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: -1385.72104096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5227 1.2094 0.5248 6.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5644 -114.3433 -117.1492 8.1005 -1.6757 0.5511

JOB |

Energies

Energy Value Units
SCF Done: -1385.72103381 Eh
Zero-point correction 0.195311 Eh
Thermal correction to Energy 0.212220 Eh
Thermal correction to Enthalpy 0.213164 Eh
Thermal correction to Gibbs Free Energy 0.148411 Eh
Sum of electronic and zero-point Energies -1385.525723 Eh
Sum of electronic and thermal Energies -1385.508814 Eh
Sum of electronic and thermal Enthalpies -1385.507870 Eh
Sum of electronic and thermal Free Energies -1385.572623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6023 -0.8295 -0.0063 6.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5657 -115.1716 -116.9787 -9.7746 -0.0605 -0.0523

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