GENERAL INFO

Title: 000067692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 4 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: -782.192170502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3326 -0.8156 -1.5423 3.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2036 -69.5563 -75.9767 -2.3104 -5.8192 3.9427

JOB |

Energies

Energy Value Units
SCF Done: -782.192179399 Eh
Zero-point correction 0.125421 Eh
Thermal correction to Energy 0.137000 Eh
Thermal correction to Enthalpy 0.137945 Eh
Thermal correction to Gibbs Free Energy 0.086100 Eh
Sum of electronic and zero-point Energies -782.066758 Eh
Sum of electronic and thermal Energies -782.055179 Eh
Sum of electronic and thermal Enthalpies -782.054235 Eh
Sum of electronic and thermal Free Energies -782.106080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2951 0.9064 -1.5714 3.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6307 -69.7171 -75.9762 -2.0218 5.5612 -3.8323

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