GENERAL INFO

Title: 000096768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 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: -637.937349742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9224 -1.8626 0.0002 2.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3989 -79.3659 -92.1498 -5.1104 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -637.937333663 Eh
Zero-point correction 0.183195 Eh
Thermal correction to Energy 0.193736 Eh
Thermal correction to Enthalpy 0.194680 Eh
Thermal correction to Gibbs Free Energy 0.146995 Eh
Sum of electronic and zero-point Energies -637.754138 Eh
Sum of electronic and thermal Energies -637.743598 Eh
Sum of electronic and thermal Enthalpies -637.742654 Eh
Sum of electronic and thermal Free Energies -637.790339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 -1.8382 0.0002 2.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6198 -78.9693 -92.1499 -5.2045 0.0000 -0.0006

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