GENERAL INFO

Title: 000287248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14F3NO
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: -932.213218233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8728 -5.6044 3.1217 7.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7069 -110.6174 -102.3671 3.3175 5.0346 2.4488

JOB |

Energies

Energy Value Units
SCF Done: -932.213210209 Eh
Zero-point correction 0.247491 Eh
Thermal correction to Energy 0.264031 Eh
Thermal correction to Enthalpy 0.264975 Eh
Thermal correction to Gibbs Free Energy 0.200951 Eh
Sum of electronic and zero-point Energies -931.965719 Eh
Sum of electronic and thermal Energies -931.949179 Eh
Sum of electronic and thermal Enthalpies -931.948235 Eh
Sum of electronic and thermal Free Energies -932.012259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3248 -5.6005 -2.6446 7.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0859 -109.7253 -102.4934 -4.3308 4.4968 -1.8274

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