GENERAL INFO

Title: 000106174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 9 N 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: -2115.86297755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3184 3.1199 -1.9377 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2533 -152.7228 -165.9435 2.6859 5.0878 -4.5442

JOB |

Energies

Energy Value Units
SCF Done: -2115.86292001 Eh
Zero-point correction 0.262190 Eh
Thermal correction to Energy 0.292954 Eh
Thermal correction to Enthalpy 0.293898 Eh
Thermal correction to Gibbs Free Energy 0.195722 Eh
Sum of electronic and zero-point Energies -2115.600730 Eh
Sum of electronic and thermal Energies -2115.569966 Eh
Sum of electronic and thermal Enthalpies -2115.569022 Eh
Sum of electronic and thermal Free Energies -2115.667198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -3.0594 -1.8129 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8780 -152.1305 -165.6959 0.8470 -6.0255 3.8763

Report data Creative Commons License
This HTML file Creative Commons License