GENERAL INFO

Title: 000090618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 6 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: -1093.74570244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 3.7172 1.3716 3.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1127 -77.0911 -100.7772 -0.0096 0.0101 -6.1291

JOB |

Energies

Energy Value Units
SCF Done: -1093.74570548 Eh
Zero-point correction 0.117726 Eh
Thermal correction to Energy 0.131177 Eh
Thermal correction to Enthalpy 0.132121 Eh
Thermal correction to Gibbs Free Energy 0.077410 Eh
Sum of electronic and zero-point Energies -1093.627980 Eh
Sum of electronic and thermal Energies -1093.614529 Eh
Sum of electronic and thermal Enthalpies -1093.613585 Eh
Sum of electronic and thermal Free Energies -1093.668295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.6865 -1.4522 3.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1129 -76.3526 -101.0709 0.0019 0.0043 5.5619

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