GENERAL INFO

Title: 000145568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -820.263547553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7192 -4.1087 -0.0003 4.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3512 -74.7024 -80.0450 12.8991 -0.0121 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -820.263553924 Eh
Zero-point correction 0.129678 Eh
Thermal correction to Energy 0.141601 Eh
Thermal correction to Enthalpy 0.142546 Eh
Thermal correction to Gibbs Free Energy 0.090049 Eh
Sum of electronic and zero-point Energies -820.133876 Eh
Sum of electronic and thermal Energies -820.121953 Eh
Sum of electronic and thermal Enthalpies -820.121008 Eh
Sum of electronic and thermal Free Energies -820.173505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7828 -4.0971 -0.0023 4.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8310 -75.0776 -80.0451 13.5168 0.0035 -0.0025

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