GENERAL INFO

Title: 000147921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80548
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: -966.649268569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0367 -3.6150 -0.0001 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7789 -117.8777 -130.9346 5.8425 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -966.649276405 Eh
Zero-point correction 0.232937 Eh
Thermal correction to Energy 0.248029 Eh
Thermal correction to Enthalpy 0.248973 Eh
Thermal correction to Gibbs Free Energy 0.191059 Eh
Sum of electronic and zero-point Energies -966.416339 Eh
Sum of electronic and thermal Energies -966.401247 Eh
Sum of electronic and thermal Enthalpies -966.400303 Eh
Sum of electronic and thermal Free Energies -966.458218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0939 3.5822 0.0001 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8813 -117.2182 -130.9349 -5.7424 -0.0001 0.0004

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