GENERAL INFO

Title: 000142923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -929.663623888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6087 4.2779 4.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5549 -129.7057 -116.0763 -0.0029 0.0008 3.2579

JOB |

Energies

Energy Value Units
SCF Done: -929.663610204 Eh
Zero-point correction 0.245513 Eh
Thermal correction to Energy 0.262305 Eh
Thermal correction to Enthalpy 0.263249 Eh
Thermal correction to Gibbs Free Energy 0.196659 Eh
Sum of electronic and zero-point Energies -929.418097 Eh
Sum of electronic and thermal Energies -929.401305 Eh
Sum of electronic and thermal Enthalpies -929.400361 Eh
Sum of electronic and thermal Free Energies -929.466951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.3211 -0.0126 4.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5572 -113.6926 -130.3447 -0.0001 -0.0002 -0.1249

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