GENERAL INFO

Title: 000032217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 F 4 N 1 O 2
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: -914.962539565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 -1.3428 0.4196 2.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7437 -89.7047 -86.3190 -10.2386 -5.3392 -0.4858

JOB |

Energies

Energy Value Units
SCF Done: -914.962527020 Eh
Zero-point correction 0.188430 Eh
Thermal correction to Energy 0.204476 Eh
Thermal correction to Enthalpy 0.205420 Eh
Thermal correction to Gibbs Free Energy 0.140483 Eh
Sum of electronic and zero-point Energies -914.774097 Eh
Sum of electronic and thermal Energies -914.758052 Eh
Sum of electronic and thermal Enthalpies -914.757107 Eh
Sum of electronic and thermal Free Energies -914.822044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9570 -0.9562 -1.0451 2.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5019 -88.5087 -86.8633 11.3735 0.0440 -1.5871

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