GENERAL INFO

Title: 000104247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 9 O 2
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: -1394.75929025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3825 2.0457 -2.0436 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5586 -116.6413 -116.8385 6.2487 -9.4936 0.7413

JOB |

Energies

Energy Value Units
SCF Done: -1394.75928487 Eh
Zero-point correction 0.157637 Eh
Thermal correction to Energy 0.178315 Eh
Thermal correction to Enthalpy 0.179259 Eh
Thermal correction to Gibbs Free Energy 0.105849 Eh
Sum of electronic and zero-point Energies -1394.601648 Eh
Sum of electronic and thermal Energies -1394.580970 Eh
Sum of electronic and thermal Enthalpies -1394.580026 Eh
Sum of electronic and thermal Free Energies -1394.653436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3410 -2.1843 1.9458 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2407 -116.4928 -116.7337 -7.1652 9.4395 0.5934

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