GENERAL INFO

Title: 000074438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 4 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: -821.449087491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8962 -0.7842 -1.4885 4.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3628 -75.3432 -82.1864 -1.4462 -5.9932 4.0420

JOB |

Energies

Energy Value Units
SCF Done: -821.449083304 Eh
Zero-point correction 0.152231 Eh
Thermal correction to Energy 0.165804 Eh
Thermal correction to Enthalpy 0.166748 Eh
Thermal correction to Gibbs Free Energy 0.108705 Eh
Sum of electronic and zero-point Energies -821.296852 Eh
Sum of electronic and thermal Energies -821.283279 Eh
Sum of electronic and thermal Enthalpies -821.282335 Eh
Sum of electronic and thermal Free Energies -821.340379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8814 0.8532 -1.4893 4.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1008 -75.4273 -82.1799 -1.4087 5.8169 -3.9078

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