GENERAL INFO

Title: 000211184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FNO2
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: -613.952817141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7317 0.5616 -0.0001 2.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4901 -78.5351 -68.6672 -1.8529 -0.0031 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -613.952819437 Eh
Zero-point correction 0.147138 Eh
Thermal correction to Energy 0.157540 Eh
Thermal correction to Enthalpy 0.158484 Eh
Thermal correction to Gibbs Free Energy 0.110445 Eh
Sum of electronic and zero-point Energies -613.805681 Eh
Sum of electronic and thermal Energies -613.795280 Eh
Sum of electronic and thermal Enthalpies -613.794336 Eh
Sum of electronic and thermal Free Energies -613.842375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7441 0.4977 -0.0001 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0238 -78.6012 -68.6673 -1.3527 -0.0027 0.0026

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