GENERAL INFO

Title: 000190616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 1 O 2
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: -613.975308379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7696 3.6007 0.0104 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6751 -73.5894 -71.5820 -2.8322 -0.0016 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -613.975298288 Eh
Zero-point correction 0.147186 Eh
Thermal correction to Energy 0.157797 Eh
Thermal correction to Enthalpy 0.158741 Eh
Thermal correction to Gibbs Free Energy 0.110686 Eh
Sum of electronic and zero-point Energies -613.828112 Eh
Sum of electronic and thermal Energies -613.817502 Eh
Sum of electronic and thermal Enthalpies -613.816557 Eh
Sum of electronic and thermal Free Energies -613.864612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6682 3.6208 -0.0003 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4570 -73.9703 -71.5815 2.1461 -0.0002 0.0008

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