GENERAL INFO

Title: 000043777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -830.614408798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1109 -2.0829 0.0002 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0703 -102.5893 -122.5955 -9.4118 0.0016 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -830.614406694 Eh
Zero-point correction 0.257139 Eh
Thermal correction to Energy 0.270982 Eh
Thermal correction to Enthalpy 0.271926 Eh
Thermal correction to Gibbs Free Energy 0.217170 Eh
Sum of electronic and zero-point Energies -830.357267 Eh
Sum of electronic and thermal Energies -830.343425 Eh
Sum of electronic and thermal Enthalpies -830.342481 Eh
Sum of electronic and thermal Free Energies -830.397237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0994 2.0890 0.0002 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8537 -102.7536 -122.5956 -9.3171 -0.0016 -0.0031

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