GENERAL INFO

Title: 000125365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -867.479695423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6836 0.1909 0.0001 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4633 -97.7104 -127.5585 -1.5742 0.0000 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -867.479695103 Eh
Zero-point correction 0.241246 Eh
Thermal correction to Energy 0.255447 Eh
Thermal correction to Enthalpy 0.256391 Eh
Thermal correction to Gibbs Free Energy 0.200481 Eh
Sum of electronic and zero-point Energies -867.238449 Eh
Sum of electronic and thermal Energies -867.224248 Eh
Sum of electronic and thermal Enthalpies -867.223304 Eh
Sum of electronic and thermal Free Energies -867.279214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6837 -0.1893 0.0001 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3261 -97.7046 -127.5585 -1.5371 0.0001 -0.0005

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