GENERAL INFO

Title: 000067848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -791.366693557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9277 1.2364 0.0000 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9602 -92.1924 -116.5032 7.0750 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -791.366684998 Eh
Zero-point correction 0.229175 Eh
Thermal correction to Energy 0.242396 Eh
Thermal correction to Enthalpy 0.243340 Eh
Thermal correction to Gibbs Free Energy 0.189519 Eh
Sum of electronic and zero-point Energies -791.137510 Eh
Sum of electronic and thermal Energies -791.124289 Eh
Sum of electronic and thermal Enthalpies -791.123345 Eh
Sum of electronic and thermal Free Energies -791.177166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9376 1.2208 0.0000 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8725 -92.0678 -116.5031 6.9228 -0.0003 -0.0001

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