GENERAL INFO

Title: 000188776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 11 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: -943.618838852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2827 2.4367 0.0001 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7186 -121.4955 -138.5102 -3.0925 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -943.618822163 Eh
Zero-point correction 0.254111 Eh
Thermal correction to Energy 0.268940 Eh
Thermal correction to Enthalpy 0.269884 Eh
Thermal correction to Gibbs Free Energy 0.213044 Eh
Sum of electronic and zero-point Energies -943.364711 Eh
Sum of electronic and thermal Energies -943.349882 Eh
Sum of electronic and thermal Enthalpies -943.348938 Eh
Sum of electronic and thermal Free Energies -943.405778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 -2.4404 0.0001 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8056 -121.2392 -138.5099 -3.3137 0.0002 -0.0011

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