GENERAL INFO

Title: 000091889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58760
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: -642.810767559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3762 1.6709 0.0018 4.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7993 -59.0840 -57.5163 0.9174 -0.0020 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -642.810766429 Eh
Zero-point correction 0.095185 Eh
Thermal correction to Energy 0.105494 Eh
Thermal correction to Enthalpy 0.106439 Eh
Thermal correction to Gibbs Free Energy 0.058392 Eh
Sum of electronic and zero-point Energies -642.715582 Eh
Sum of electronic and thermal Energies -642.705272 Eh
Sum of electronic and thermal Enthalpies -642.704328 Eh
Sum of electronic and thermal Free Energies -642.752374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3631 1.7048 0.0002 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1725 -59.1821 -57.5163 -0.9702 0.0000 0.0004

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