GENERAL INFO

Title: 000068004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 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: -522.779261543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 2.5333 0.0041 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1876 -59.8751 -65.4329 -8.3266 -0.0283 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -522.779256290 Eh
Zero-point correction 0.154810 Eh
Thermal correction to Energy 0.165117 Eh
Thermal correction to Enthalpy 0.166061 Eh
Thermal correction to Gibbs Free Energy 0.118263 Eh
Sum of electronic and zero-point Energies -522.624446 Eh
Sum of electronic and thermal Energies -522.614139 Eh
Sum of electronic and thermal Enthalpies -522.613195 Eh
Sum of electronic and thermal Free Energies -522.660994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 -2.5307 -0.0022 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9871 -60.2531 -65.4329 -8.3115 -0.0025 -0.0028

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