GENERAL INFO

Title: 000294291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13F6NOS
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: -1857.17858857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3897 -1.5238 2.4304 4.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9212 -156.5588 -167.6368 -1.3466 -10.0360 -9.7815

JOB |

Energies

Energy Value Units
SCF Done: -1857.17855248 Eh
Zero-point correction 0.277566 Eh
Thermal correction to Energy 0.302907 Eh
Thermal correction to Enthalpy 0.303851 Eh
Thermal correction to Gibbs Free Energy 0.218686 Eh
Sum of electronic and zero-point Energies -1856.900986 Eh
Sum of electronic and thermal Energies -1856.875645 Eh
Sum of electronic and thermal Enthalpies -1856.874701 Eh
Sum of electronic and thermal Free Energies -1856.959867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3223 -1.8208 -2.3164 4.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3791 -156.0315 -168.2559 0.6512 -9.8793 8.3460

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