GENERAL INFO

Title: 000187592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 5 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: -1151.29294974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3482 -1.2551 0.2046 1.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3390 -116.6756 -124.6329 -10.9781 -0.9060 1.8022

JOB |

Energies

Energy Value Units
SCF Done: -1151.29294554 Eh
Zero-point correction 0.222958 Eh
Thermal correction to Energy 0.242700 Eh
Thermal correction to Enthalpy 0.243644 Eh
Thermal correction to Gibbs Free Energy 0.172993 Eh
Sum of electronic and zero-point Energies -1151.069988 Eh
Sum of electronic and thermal Energies -1151.050246 Eh
Sum of electronic and thermal Enthalpies -1151.049302 Eh
Sum of electronic and thermal Free Energies -1151.119952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3687 -0.2215 1.2294 1.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5194 -124.9478 -115.9226 -0.5022 10.8405 0.8654

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