GENERAL INFO

Title: 000087150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57098
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: -919.636639421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6744 2.7355 -0.0074 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4445 -82.8830 -81.0514 -7.4522 -0.0319 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -919.636638800 Eh
Zero-point correction 0.135599 Eh
Thermal correction to Energy 0.150337 Eh
Thermal correction to Enthalpy 0.151281 Eh
Thermal correction to Gibbs Free Energy 0.091011 Eh
Sum of electronic and zero-point Energies -919.501040 Eh
Sum of electronic and thermal Energies -919.486302 Eh
Sum of electronic and thermal Enthalpies -919.485358 Eh
Sum of electronic and thermal Free Energies -919.545627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6673 -2.7425 0.0046 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7123 -82.8894 -81.0514 7.8433 0.0421 0.0017

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