GENERAL INFO

Title: 000175746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 5 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: -1264.68891526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3576 -0.0457 -0.1326 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5598 -135.5076 -123.8075 0.4830 -0.4096 -1.5205

JOB |

Energies

Energy Value Units
SCF Done: -1264.68890904 Eh
Zero-point correction 0.249462 Eh
Thermal correction to Energy 0.269613 Eh
Thermal correction to Enthalpy 0.270557 Eh
Thermal correction to Gibbs Free Energy 0.201191 Eh
Sum of electronic and zero-point Energies -1264.439447 Eh
Sum of electronic and thermal Energies -1264.419296 Eh
Sum of electronic and thermal Enthalpies -1264.418352 Eh
Sum of electronic and thermal Free Energies -1264.487718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3557 -0.0233 -0.2038 7.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4773 -135.6840 -123.6128 0.5126 -0.6082 0.3736

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