GENERAL INFO

Title: 000145424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 2 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: -657.845594903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6313 -0.0428 1.8641 3.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0620 -71.1135 -71.5162 0.0379 -0.5879 0.2669

JOB |

Energies

Energy Value Units
SCF Done: -657.845595927 Eh
Zero-point correction 0.123135 Eh
Thermal correction to Energy 0.132909 Eh
Thermal correction to Enthalpy 0.133853 Eh
Thermal correction to Gibbs Free Energy 0.086523 Eh
Sum of electronic and zero-point Energies -657.722461 Eh
Sum of electronic and thermal Energies -657.712687 Eh
Sum of electronic and thermal Enthalpies -657.711743 Eh
Sum of electronic and thermal Free Energies -657.759073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6471 0.0543 -1.8413 3.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2786 -71.1157 -71.4838 -0.0502 0.4397 0.2674

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