GENERAL INFO

Title: 000188483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 5 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: -880.377683490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2698 -2.4384 2.0515 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1015 -78.4777 -72.7730 -3.7496 5.1128 -3.0372

JOB |

Energies

Energy Value Units
SCF Done: -880.377689811 Eh
Zero-point correction 0.106087 Eh
Thermal correction to Energy 0.119541 Eh
Thermal correction to Enthalpy 0.120485 Eh
Thermal correction to Gibbs Free Energy 0.064828 Eh
Sum of electronic and zero-point Energies -880.271603 Eh
Sum of electronic and thermal Energies -880.258149 Eh
Sum of electronic and thermal Enthalpies -880.257205 Eh
Sum of electronic and thermal Free Energies -880.312862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2948 2.5472 1.8714 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5161 -77.9896 -73.2167 -3.9058 -4.7556 3.3960

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