GENERAL INFO

Title: 000109608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 15 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: -2279.06797221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8270 -1.0620 1.0841 2.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3007 -163.9424 -164.0076 -1.1685 -3.3223 -0.2057

JOB |

Energies

Energy Value Units
SCF Done: -2279.06783423 Eh
Zero-point correction 0.171872 Eh
Thermal correction to Energy 0.199590 Eh
Thermal correction to Enthalpy 0.200534 Eh
Thermal correction to Gibbs Free Energy 0.109989 Eh
Sum of electronic and zero-point Energies -2278.895962 Eh
Sum of electronic and thermal Energies -2278.868245 Eh
Sum of electronic and thermal Enthalpies -2278.867300 Eh
Sum of electronic and thermal Free Energies -2278.957845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8534 0.6400 1.3391 2.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3574 -163.9221 -164.5370 2.7031 1.2192 0.4011

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