GENERAL INFO

Title: 000106559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 3 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: -1083.19271693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4447 0.7687 -7.3875 7.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4522 -136.5934 -124.9153 -1.3518 12.9466 7.3134

JOB |

Energies

Energy Value Units
SCF Done: -1083.19274863 Eh
Zero-point correction 0.243675 Eh
Thermal correction to Energy 0.263420 Eh
Thermal correction to Enthalpy 0.264364 Eh
Thermal correction to Gibbs Free Energy 0.189902 Eh
Sum of electronic and zero-point Energies -1082.949074 Eh
Sum of electronic and thermal Energies -1082.929329 Eh
Sum of electronic and thermal Enthalpies -1082.928385 Eh
Sum of electronic and thermal Free Energies -1083.002847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1263 -0.5980 7.1423 7.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0771 -136.1771 -121.9925 1.3796 -11.4011 8.2818

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