GENERAL INFO

Title: 000252745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13F
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: -830.615167005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3598 -1.9450 -0.0067 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1577 -103.1738 -122.6633 -0.6352 -0.1157 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -830.615153557 Eh
Zero-point correction 0.256615 Eh
Thermal correction to Energy 0.271596 Eh
Thermal correction to Enthalpy 0.272540 Eh
Thermal correction to Gibbs Free Energy 0.214630 Eh
Sum of electronic and zero-point Energies -830.358538 Eh
Sum of electronic and thermal Energies -830.343558 Eh
Sum of electronic and thermal Enthalpies -830.342614 Eh
Sum of electronic and thermal Free Energies -830.400524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3139 1.9529 -0.0010 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1856 -103.1329 -122.6633 0.8965 -0.0034 0.0036

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