GENERAL INFO

Title: 000123516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -919.631813182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6069 0.3413 0.0046 2.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9687 -84.1181 -80.8729 7.1398 0.0058 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -919.631810447 Eh
Zero-point correction 0.134633 Eh
Thermal correction to Energy 0.149477 Eh
Thermal correction to Enthalpy 0.150421 Eh
Thermal correction to Gibbs Free Energy 0.089739 Eh
Sum of electronic and zero-point Energies -919.497178 Eh
Sum of electronic and thermal Energies -919.482334 Eh
Sum of electronic and thermal Enthalpies -919.481389 Eh
Sum of electronic and thermal Free Energies -919.542071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6122 0.2983 -0.0037 2.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1619 -84.3682 -80.8729 -6.9074 -0.0002 -0.0031

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