GENERAL INFO

Title: 000067864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -682.062162249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2905 -2.5449 -0.8965 3.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2093 -58.9620 -73.2956 1.2187 4.9630 -0.3057

JOB |

Energies

Energy Value Units
SCF Done: -682.062144935 Eh
Zero-point correction 0.122975 Eh
Thermal correction to Energy 0.135038 Eh
Thermal correction to Enthalpy 0.135982 Eh
Thermal correction to Gibbs Free Energy 0.082017 Eh
Sum of electronic and zero-point Energies -681.939170 Eh
Sum of electronic and thermal Energies -681.927107 Eh
Sum of electronic and thermal Enthalpies -681.926162 Eh
Sum of electronic and thermal Free Energies -681.980128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4484 1.0526 2.3290 3.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6761 -72.2367 -59.7537 5.6824 1.1248 -1.0687

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