GENERAL INFO

Title: 000293496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F6N2O2
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: -1281.60433074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8012 6.8008 3.7190 8.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8416 -125.5619 -122.0571 -24.0258 -3.5701 -0.1837

JOB |

Energies

Energy Value Units
SCF Done: -1281.60432791 Eh
Zero-point correction 0.182361 Eh
Thermal correction to Energy 0.202682 Eh
Thermal correction to Enthalpy 0.203626 Eh
Thermal correction to Gibbs Free Energy 0.132633 Eh
Sum of electronic and zero-point Energies -1281.421967 Eh
Sum of electronic and thermal Energies -1281.401646 Eh
Sum of electronic and thermal Enthalpies -1281.400702 Eh
Sum of electronic and thermal Free Energies -1281.471695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4512 -6.4341 -3.6504 8.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6016 -131.1285 -121.9408 24.0918 4.0626 -0.6825

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