GENERAL INFO

Title: 000294251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F6OS
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: -1455.78414394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2786 2.5992 -2.5514 5.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5110 -108.6496 -113.7811 3.0962 10.7206 0.9180

JOB |

Energies

Energy Value Units
SCF Done: -1455.78415099 Eh
Zero-point correction 0.140823 Eh
Thermal correction to Energy 0.158385 Eh
Thermal correction to Enthalpy 0.159329 Eh
Thermal correction to Gibbs Free Energy 0.093719 Eh
Sum of electronic and zero-point Energies -1455.643328 Eh
Sum of electronic and thermal Energies -1455.625766 Eh
Sum of electronic and thermal Enthalpies -1455.624822 Eh
Sum of electronic and thermal Free Energies -1455.690432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9633 1.4446 3.7119 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1881 -108.6654 -112.1202 -7.1712 9.3340 0.2792

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