GENERAL INFO

Title: 000298186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H5F8NO2
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: -1538.75365200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8295 -1.1332 0.4332 1.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7845 -144.5433 -140.5987 12.8288 2.7572 1.4206

JOB |

Energies

Energy Value Units
SCF Done: -1538.75366242 Eh
Zero-point correction 0.168628 Eh
Thermal correction to Energy 0.191610 Eh
Thermal correction to Enthalpy 0.192554 Eh
Thermal correction to Gibbs Free Energy 0.115074 Eh
Sum of electronic and zero-point Energies -1538.585035 Eh
Sum of electronic and thermal Energies -1538.562052 Eh
Sum of electronic and thermal Enthalpies -1538.561108 Eh
Sum of electronic and thermal Free Energies -1538.638588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8325 -1.1207 0.4595 1.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3397 -144.6499 -140.7792 12.7854 1.9329 1.0868

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