GENERAL INFO

Title: 000102787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 1 O 1 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: -1562.10520712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8832 -2.4163 1.3138 7.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3504 -132.3822 -152.5958 15.4178 7.8259 1.8326

JOB |

Energies

Energy Value Units
SCF Done: -1562.10520934 Eh
Zero-point correction 0.348680 Eh
Thermal correction to Energy 0.371849 Eh
Thermal correction to Enthalpy 0.372793 Eh
Thermal correction to Gibbs Free Energy 0.295015 Eh
Sum of electronic and zero-point Energies -1561.756529 Eh
Sum of electronic and thermal Energies -1561.733361 Eh
Sum of electronic and thermal Enthalpies -1561.732417 Eh
Sum of electronic and thermal Free Energies -1561.810194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8388 1.7081 -2.2925 7.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7903 -135.5376 -154.8346 -17.2050 -7.6960 -1.9591

Report data Creative Commons License
This HTML file Creative Commons License