GENERAL INFO

Title: 000180995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 F 3 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: -1410.10384799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9025 -0.4973 -0.8646 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8843 -173.3726 -154.7083 3.8975 8.7941 -11.4332

JOB |

Energies

Energy Value Units
SCF Done: -1410.10386111 Eh
Zero-point correction 0.338341 Eh
Thermal correction to Energy 0.363522 Eh
Thermal correction to Enthalpy 0.364466 Eh
Thermal correction to Gibbs Free Energy 0.279487 Eh
Sum of electronic and zero-point Energies -1409.765520 Eh
Sum of electronic and thermal Energies -1409.740339 Eh
Sum of electronic and thermal Enthalpies -1409.739395 Eh
Sum of electronic and thermal Free Energies -1409.824374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 -0.3246 0.7741 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5899 -167.2684 -154.5244 -0.0857 -12.9189 -5.0934

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