GENERAL INFO

Title: 000009504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 1 O 1
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: -538.814250500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5903 4.7817 -0.0216 5.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6022 -56.6120 -66.3276 11.4150 -0.0911 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -538.814241921 Eh
Zero-point correction 0.144665 Eh
Thermal correction to Energy 0.153671 Eh
Thermal correction to Enthalpy 0.154615 Eh
Thermal correction to Gibbs Free Energy 0.109569 Eh
Sum of electronic and zero-point Energies -538.669577 Eh
Sum of electronic and thermal Energies -538.660571 Eh
Sum of electronic and thermal Enthalpies -538.659627 Eh
Sum of electronic and thermal Free Energies -538.704673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4878 -4.8359 0.0210 5.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3151 -57.2028 -66.3274 -10.9343 0.0857 0.0027

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