GENERAL INFO

Title: 000245491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10F3NO
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: -1120.12742998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5269 2.5700 -0.0079 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6738 -117.4158 -137.1832 8.8566 -0.0427 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1120.12743973 Eh
Zero-point correction 0.232797 Eh
Thermal correction to Energy 0.250344 Eh
Thermal correction to Enthalpy 0.251288 Eh
Thermal correction to Gibbs Free Energy 0.185368 Eh
Sum of electronic and zero-point Energies -1119.894643 Eh
Sum of electronic and thermal Energies -1119.877096 Eh
Sum of electronic and thermal Enthalpies -1119.876151 Eh
Sum of electronic and thermal Free Energies -1119.942072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4875 2.6380 -0.0079 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1089 -117.7147 -137.1834 8.5225 -0.0395 0.0098

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