GENERAL INFO

Title: 000184993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111748
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: -867.487176889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9061 0.5849 0.0000 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9846 -98.1747 -127.5104 4.0411 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -867.487182543 Eh
Zero-point correction 0.241373 Eh
Thermal correction to Energy 0.255509 Eh
Thermal correction to Enthalpy 0.256453 Eh
Thermal correction to Gibbs Free Energy 0.200701 Eh
Sum of electronic and zero-point Energies -867.245810 Eh
Sum of electronic and thermal Energies -867.231674 Eh
Sum of electronic and thermal Enthalpies -867.230730 Eh
Sum of electronic and thermal Free Energies -867.286481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9129 -0.5624 0.0000 1.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8270 -98.0857 -127.5106 -3.7643 -0.0002 0.0004

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