GENERAL INFO

Title: 000267336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13F3N2O
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: -1062.44300889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9023 -1.8403 0.0528 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2022 -111.7828 -128.6988 19.0774 -0.3687 -0.0618

JOB |

Energies

Energy Value Units
SCF Done: -1062.44300337 Eh
Zero-point correction 0.251262 Eh
Thermal correction to Energy 0.268858 Eh
Thermal correction to Enthalpy 0.269802 Eh
Thermal correction to Gibbs Free Energy 0.203185 Eh
Sum of electronic and zero-point Energies -1062.191742 Eh
Sum of electronic and thermal Energies -1062.174146 Eh
Sum of electronic and thermal Enthalpies -1062.173202 Eh
Sum of electronic and thermal Free Energies -1062.239818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8909 -1.8641 0.0565 4.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6379 -111.7995 -128.6981 18.8997 -0.4012 -0.0898

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