GENERAL INFO

Title: 000074660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42003
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: -830.617673901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9199 -2.0045 -0.0031 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9269 -100.7949 -122.5787 10.7892 -0.0746 -0.1194

JOB |

Energies

Energy Value Units
SCF Done: -830.617656223 Eh
Zero-point correction 0.256522 Eh
Thermal correction to Energy 0.271522 Eh
Thermal correction to Enthalpy 0.272466 Eh
Thermal correction to Gibbs Free Energy 0.214541 Eh
Sum of electronic and zero-point Energies -830.361134 Eh
Sum of electronic and thermal Energies -830.346134 Eh
Sum of electronic and thermal Enthalpies -830.345190 Eh
Sum of electronic and thermal Free Energies -830.403115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 1.9796 0.0007 2.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9341 -100.5460 -122.5791 -10.5317 -0.0045 -0.0142

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