GENERAL INFO

Title: 000262913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F5
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: -1036.95630835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0804 0.9663 1.6446 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5182 -119.4966 -95.8084 1.2453 -4.7535 -0.7239

JOB |

Energies

Energy Value Units
SCF Done: -1036.95629616 Eh
Zero-point correction 0.192820 Eh
Thermal correction to Energy 0.208913 Eh
Thermal correction to Enthalpy 0.209857 Eh
Thermal correction to Gibbs Free Energy 0.147074 Eh
Sum of electronic and zero-point Energies -1036.763476 Eh
Sum of electronic and thermal Energies -1036.747383 Eh
Sum of electronic and thermal Enthalpies -1036.746439 Eh
Sum of electronic and thermal Free Energies -1036.809222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1088 -0.8566 1.7028 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4968 -119.2612 -95.8913 1.6235 4.5428 2.0147

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