GENERAL INFO

Title: 000068869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 1 O 3
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: -995.958501216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0772 2.4968 0.3684 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1931 -115.8245 -118.8735 3.4749 1.6764 -0.9064

JOB |

Energies

Energy Value Units
SCF Done: -995.958469307 Eh
Zero-point correction 0.242866 Eh
Thermal correction to Energy 0.260592 Eh
Thermal correction to Enthalpy 0.261536 Eh
Thermal correction to Gibbs Free Energy 0.194961 Eh
Sum of electronic and zero-point Energies -995.715604 Eh
Sum of electronic and thermal Energies -995.697878 Eh
Sum of electronic and thermal Enthalpies -995.696934 Eh
Sum of electronic and thermal Free Energies -995.763508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0541 2.5307 -0.2464 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7254 -115.6446 -118.6871 -3.4125 1.4855 0.9553

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