GENERAL INFO

Title: 000249610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11F3N2
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: -1100.26541418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2343 -2.2905 0.4214 3.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9662 -114.4151 -138.8169 -0.5821 0.0470 -0.5352

JOB |

Energies

Energy Value Units
SCF Done: -1100.26541653 Eh
Zero-point correction 0.244669 Eh
Thermal correction to Energy 0.261302 Eh
Thermal correction to Enthalpy 0.262246 Eh
Thermal correction to Gibbs Free Energy 0.199270 Eh
Sum of electronic and zero-point Energies -1100.020748 Eh
Sum of electronic and thermal Energies -1100.004115 Eh
Sum of electronic and thermal Enthalpies -1100.003171 Eh
Sum of electronic and thermal Free Energies -1100.066146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2310 -2.3206 -0.2418 3.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5083 -114.5415 -138.7399 1.0322 0.0645 -1.4161

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