GENERAL INFO

Title: 000047356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 1 O 1
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: -930.975652871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3044 0.3351 -0.0715 1.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8298 -101.4134 -108.0766 -27.6390 -1.1599 0.7394

JOB |

Energies

Energy Value Units
SCF Done: -930.975642315 Eh
Zero-point correction 0.222178 Eh
Thermal correction to Energy 0.239215 Eh
Thermal correction to Enthalpy 0.240159 Eh
Thermal correction to Gibbs Free Energy 0.173325 Eh
Sum of electronic and zero-point Energies -930.753464 Eh
Sum of electronic and thermal Energies -930.736428 Eh
Sum of electronic and thermal Enthalpies -930.735484 Eh
Sum of electronic and thermal Free Energies -930.802317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3001 -0.3540 -0.0538 1.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4360 -100.8757 -107.9948 -27.4220 2.4206 -1.1469

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