GENERAL INFO

Title: 000009458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 3 O 4
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: -984.624909606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7332 -1.3862 -1.0230 3.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7463 -80.7905 -103.2108 -0.7987 3.8854 -3.6769

JOB |

Energies

Energy Value Units
SCF Done: -984.624912914 Eh
Zero-point correction 0.155214 Eh
Thermal correction to Energy 0.171215 Eh
Thermal correction to Enthalpy 0.172160 Eh
Thermal correction to Gibbs Free Energy 0.109587 Eh
Sum of electronic and zero-point Energies -984.469699 Eh
Sum of electronic and thermal Energies -984.453697 Eh
Sum of electronic and thermal Enthalpies -984.452753 Eh
Sum of electronic and thermal Free Energies -984.515326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 1.5220 -1.1771 3.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6542 -80.6454 -102.9456 -1.8012 -4.3108 2.7821

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