GENERAL INFO

Title: 000180805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 F 6 N 2 O 2 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: -1949.60316240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8759 -1.4321 -0.3165 8.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4218 -175.5613 -177.8583 0.0308 -14.8944 -3.5027

JOB |

Energies

Energy Value Units
SCF Done: -1949.60312395 Eh
Zero-point correction 0.292878 Eh
Thermal correction to Energy 0.320848 Eh
Thermal correction to Enthalpy 0.321793 Eh
Thermal correction to Gibbs Free Energy 0.229970 Eh
Sum of electronic and zero-point Energies -1949.310246 Eh
Sum of electronic and thermal Energies -1949.282276 Eh
Sum of electronic and thermal Enthalpies -1949.281331 Eh
Sum of electronic and thermal Free Energies -1949.373154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9502 -0.0416 -0.9091 8.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2330 -175.9160 -178.0971 13.0380 10.6027 -2.8020

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