GENERAL INFO

Title: 000294105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F6NO4
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: -1376.52456154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4921 3.8806 0.6161 7.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8949 -126.3817 -130.2523 -15.2483 -2.1349 0.9682

JOB |

Energies

Energy Value Units
SCF Done: -1376.52455217 Eh
Zero-point correction 0.174405 Eh
Thermal correction to Energy 0.194496 Eh
Thermal correction to Enthalpy 0.195440 Eh
Thermal correction to Gibbs Free Energy 0.123557 Eh
Sum of electronic and zero-point Energies -1376.350147 Eh
Sum of electronic and thermal Energies -1376.330056 Eh
Sum of electronic and thermal Enthalpies -1376.329112 Eh
Sum of electronic and thermal Free Energies -1376.400995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7408 -3.2987 -1.1288 7.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7312 -128.4811 -130.3479 15.0233 3.5507 0.5221

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