GENERAL INFO

Title: 000126245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 F 2
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: -966.656223387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5777 3.6331 0.0001 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7230 -118.9869 -130.8953 8.5524 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -966.656152453 Eh
Zero-point correction 0.233805 Eh
Thermal correction to Energy 0.248763 Eh
Thermal correction to Enthalpy 0.249707 Eh
Thermal correction to Gibbs Free Energy 0.192416 Eh
Sum of electronic and zero-point Energies -966.422348 Eh
Sum of electronic and thermal Energies -966.407390 Eh
Sum of electronic and thermal Enthalpies -966.406446 Eh
Sum of electronic and thermal Free Energies -966.463737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6800 -3.5868 0.0001 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1089 -118.0207 -130.8936 8.7112 0.0002 -0.0002

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