GENERAL INFO

Title: 000058949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 6 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: -1190.44235409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5293 0.2931 -1.9939 4.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2798 -110.5689 -114.8066 -2.1679 5.0511 5.3664

JOB |

Energies

Energy Value Units
SCF Done: -1190.44236934 Eh
Zero-point correction 0.193516 Eh
Thermal correction to Energy 0.211036 Eh
Thermal correction to Enthalpy 0.211980 Eh
Thermal correction to Gibbs Free Energy 0.147452 Eh
Sum of electronic and zero-point Energies -1190.248853 Eh
Sum of electronic and thermal Energies -1190.231333 Eh
Sum of electronic and thermal Enthalpies -1190.230389 Eh
Sum of electronic and thermal Free Energies -1190.294918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5350 -0.1221 -2.0021 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6986 -109.5246 -115.7406 -1.6149 -4.6410 -4.7820

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