GENERAL INFO

Title: 000123586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -621.930600614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4831 -4.0301 -0.0037 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2494 -68.1963 -68.9893 9.2202 0.0096 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -621.930588625 Eh
Zero-point correction 0.146291 Eh
Thermal correction to Energy 0.157545 Eh
Thermal correction to Enthalpy 0.158489 Eh
Thermal correction to Gibbs Free Energy 0.107488 Eh
Sum of electronic and zero-point Energies -621.784298 Eh
Sum of electronic and thermal Energies -621.773043 Eh
Sum of electronic and thermal Enthalpies -621.772099 Eh
Sum of electronic and thermal Free Energies -621.823101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4003 -4.0391 0.0047 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8148 -68.5458 -68.9894 9.0616 -0.0134 0.0153

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