GENERAL INFO

Title: 000114866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 O 4 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: -1569.43456829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8875 3.4440 1.6254 4.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1507 -158.3405 -156.5527 -17.7350 -13.3791 -8.7094

JOB |

Energies

Energy Value Units
SCF Done: -1569.43453900 Eh
Zero-point correction 0.317307 Eh
Thermal correction to Energy 0.342397 Eh
Thermal correction to Enthalpy 0.343341 Eh
Thermal correction to Gibbs Free Energy 0.259314 Eh
Sum of electronic and zero-point Energies -1569.117232 Eh
Sum of electronic and thermal Energies -1569.092142 Eh
Sum of electronic and thermal Enthalpies -1569.091198 Eh
Sum of electronic and thermal Free Energies -1569.175225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1201 2.8215 -2.2681 4.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5237 -153.5926 -159.1321 10.8565 -15.0692 6.9382

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