GENERAL INFO

Title: 000256224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4F7NO
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: -1058.80826125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3981 2.7640 0.2806 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3617 -85.3589 -89.2443 -5.9420 -0.7967 -2.1489

JOB |

Energies

Energy Value Units
SCF Done: -1058.80820998 Eh
Zero-point correction 0.104331 Eh
Thermal correction to Energy 0.118561 Eh
Thermal correction to Enthalpy 0.119505 Eh
Thermal correction to Gibbs Free Energy 0.061727 Eh
Sum of electronic and zero-point Energies -1058.703879 Eh
Sum of electronic and thermal Energies -1058.689649 Eh
Sum of electronic and thermal Enthalpies -1058.688705 Eh
Sum of electronic and thermal Free Energies -1058.746483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3651 -2.8268 -0.1188 5.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8643 -86.2460 -88.3002 -6.4268 0.2459 2.5343

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