GENERAL INFO

Title: 000164832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 8 O 3
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: -1293.41684684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0006 -2.5824 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9535 -102.6955 -108.5413 -16.0036 0.0023 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1293.41685242 Eh
Zero-point correction 0.134530 Eh
Thermal correction to Energy 0.153447 Eh
Thermal correction to Enthalpy 0.154391 Eh
Thermal correction to Gibbs Free Energy 0.084451 Eh
Sum of electronic and zero-point Energies -1293.282322 Eh
Sum of electronic and thermal Energies -1293.263405 Eh
Sum of electronic and thermal Enthalpies -1293.262461 Eh
Sum of electronic and thermal Free Energies -1293.332402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0027 2.5824 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4097 -103.2392 -107.8972 15.3572 0.0106 0.0019

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