GENERAL INFO

Title: 000037143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 F 6 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: -1326.60008824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0160 -2.1073 0.2714 7.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7923 -141.7623 -135.0789 3.7865 -2.9576 0.9380

JOB |

Energies

Energy Value Units
SCF Done: -1326.60009315 Eh
Zero-point correction 0.226035 Eh
Thermal correction to Energy 0.247154 Eh
Thermal correction to Enthalpy 0.248098 Eh
Thermal correction to Gibbs Free Energy 0.172248 Eh
Sum of electronic and zero-point Energies -1326.374058 Eh
Sum of electronic and thermal Energies -1326.352939 Eh
Sum of electronic and thermal Enthalpies -1326.351995 Eh
Sum of electronic and thermal Free Energies -1326.427846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9966 -1.0033 -1.9447 7.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4103 -135.9308 -140.7739 0.5947 -4.0522 -2.5678

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