GENERAL INFO

Title: 000245946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F3NO3
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: -1118.06330315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3186 -5.2769 0.4403 7.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1710 -135.2971 -114.9464 -9.9122 2.3090 -2.2090

JOB |

Energies

Energy Value Units
SCF Done: -1118.06332745 Eh
Zero-point correction 0.212351 Eh
Thermal correction to Energy 0.230403 Eh
Thermal correction to Enthalpy 0.231348 Eh
Thermal correction to Gibbs Free Energy 0.162813 Eh
Sum of electronic and zero-point Energies -1117.850977 Eh
Sum of electronic and thermal Energies -1117.832924 Eh
Sum of electronic and thermal Enthalpies -1117.831980 Eh
Sum of electronic and thermal Free Energies -1117.900514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7165 -4.7465 -1.0619 7.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0124 -134.8672 -116.9471 -10.4254 0.7403 -5.7222

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