GENERAL INFO

Title: 000009582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 2 O 1
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: -774.156139216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9971 1.5926 0.0003 1.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0615 -98.2611 -83.6211 -4.4818 0.0024 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -774.156136430 Eh
Zero-point correction 0.170297 Eh
Thermal correction to Energy 0.182424 Eh
Thermal correction to Enthalpy 0.183368 Eh
Thermal correction to Gibbs Free Energy 0.130722 Eh
Sum of electronic and zero-point Energies -773.985839 Eh
Sum of electronic and thermal Energies -773.973712 Eh
Sum of electronic and thermal Enthalpies -773.972768 Eh
Sum of electronic and thermal Free Energies -774.025414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9870 -1.5988 -0.0006 1.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0105 -98.4242 -83.6210 -4.5426 -0.0058 -0.0097

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