GENERAL INFO

Title: 000282431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8F2O
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: -812.245068461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3307 0.0019 0.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3070 -103.3176 -102.5513 0.0001 0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -812.245068461 Eh
Zero-point correction 0.177949 Eh
Thermal correction to Energy 0.190671 Eh
Thermal correction to Enthalpy 0.191615 Eh
Thermal correction to Gibbs Free Energy 0.138024 Eh
Sum of electronic and zero-point Energies -812.067120 Eh
Sum of electronic and thermal Energies -812.054397 Eh
Sum of electronic and thermal Enthalpies -812.053453 Eh
Sum of electronic and thermal Free Energies -812.107045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3307 -0.0019 0.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3070 -103.3534 -102.5512 0.0000 0.0002 0.0011

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