GENERAL INFO

Title: 000067860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40898
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: -538.833457205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5949 1.9399 -0.0109 2.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3407 -64.8678 -66.2847 11.1779 -0.0252 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -538.833463256 Eh
Zero-point correction 0.143994 Eh
Thermal correction to Energy 0.153243 Eh
Thermal correction to Enthalpy 0.154187 Eh
Thermal correction to Gibbs Free Energy 0.109091 Eh
Sum of electronic and zero-point Energies -538.689470 Eh
Sum of electronic and thermal Energies -538.680221 Eh
Sum of electronic and thermal Enthalpies -538.679277 Eh
Sum of electronic and thermal Free Energies -538.724372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 1.9659 0.0115 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2044 -66.0390 -66.2847 -10.4440 -0.0298 -0.0052

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