GENERAL INFO

Title: 000073893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43161
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: -2115.85701938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9635 2.7667 -2.1538 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4646 -160.7783 -162.4731 -10.8781 5.2918 -5.2900

JOB |

Energies

Energy Value Units
SCF Done: -2115.85709710 Eh
Zero-point correction 0.262310 Eh
Thermal correction to Energy 0.293296 Eh
Thermal correction to Enthalpy 0.294241 Eh
Thermal correction to Gibbs Free Energy 0.194245 Eh
Sum of electronic and zero-point Energies -2115.594787 Eh
Sum of electronic and thermal Energies -2115.563801 Eh
Sum of electronic and thermal Enthalpies -2115.562857 Eh
Sum of electronic and thermal Free Energies -2115.662852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0163 -3.3266 1.0093 4.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0837 -156.7472 -165.8788 11.0032 -0.8126 -3.2456

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