GENERAL INFO

Title: 000157794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 F 3 O 4
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: -1293.80694811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0923 2.6246 1.9729 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6146 -147.8766 -139.2824 -5.0442 -1.0928 -5.5840

JOB |

Energies

Energy Value Units
SCF Done: -1293.80695035 Eh
Zero-point correction 0.289503 Eh
Thermal correction to Energy 0.313078 Eh
Thermal correction to Enthalpy 0.314022 Eh
Thermal correction to Gibbs Free Energy 0.230495 Eh
Sum of electronic and zero-point Energies -1293.517448 Eh
Sum of electronic and thermal Energies -1293.493872 Eh
Sum of electronic and thermal Enthalpies -1293.492928 Eh
Sum of electronic and thermal Free Energies -1293.576455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3165 -2.0577 1.9389 6.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3188 -144.0206 -142.9344 -4.8555 0.9917 6.5016

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