GENERAL INFO

Title: 000073943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 3 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: -642.809304172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4203 -3.9176 -0.3942 4.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3522 -59.8023 -57.7166 -6.5400 -1.7795 -4.9366

JOB |

Energies

Energy Value Units
SCF Done: -642.809321431 Eh
Zero-point correction 0.094985 Eh
Thermal correction to Energy 0.105638 Eh
Thermal correction to Enthalpy 0.106582 Eh
Thermal correction to Gibbs Free Energy 0.056735 Eh
Sum of electronic and zero-point Energies -642.714336 Eh
Sum of electronic and thermal Energies -642.703683 Eh
Sum of electronic and thermal Enthalpies -642.702739 Eh
Sum of electronic and thermal Free Energies -642.752586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0919 -3.0128 2.8122 4.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1691 -62.2561 -55.2284 -5.3360 4.1957 2.6278

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