GENERAL INFO

Title: 000267662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F7NO
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: -1251.53282477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1279 -0.6320 2.2412 5.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2679 -119.2097 -110.5362 -0.9158 0.8963 0.9351

JOB |

Energies

Energy Value Units
SCF Done: -1251.53281724 Eh
Zero-point correction 0.177090 Eh
Thermal correction to Energy 0.195491 Eh
Thermal correction to Enthalpy 0.196436 Eh
Thermal correction to Gibbs Free Energy 0.127931 Eh
Sum of electronic and zero-point Energies -1251.355728 Eh
Sum of electronic and thermal Energies -1251.337326 Eh
Sum of electronic and thermal Enthalpies -1251.336382 Eh
Sum of electronic and thermal Free Energies -1251.404886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 1.6076 -1.4911 5.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6585 -111.0627 -118.7108 -0.6486 1.5886 -2.3262

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