GENERAL INFO

Title: 000042855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 O 3 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: -1460.79510990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9863 1.1065 -3.4770 4.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2686 -118.3419 -128.5055 14.9904 -8.2981 11.6258

JOB |

Energies

Energy Value Units
SCF Done: -1460.79507380 Eh
Zero-point correction 0.198181 Eh
Thermal correction to Energy 0.216103 Eh
Thermal correction to Enthalpy 0.217047 Eh
Thermal correction to Gibbs Free Energy 0.150941 Eh
Sum of electronic and zero-point Energies -1460.596892 Eh
Sum of electronic and thermal Energies -1460.578971 Eh
Sum of electronic and thermal Enthalpies -1460.578027 Eh
Sum of electronic and thermal Free Energies -1460.644133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0658 1.1804 3.3825 4.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0093 -119.6186 -127.5547 -15.2985 -8.0357 -12.2481

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