GENERAL INFO

Title: 000146542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78609
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: -830.623727778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2214 -0.3158 -0.0168 3.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3199 -97.8326 -122.5711 -6.4243 -0.0553 0.2904

JOB |

Energies

Energy Value Units
SCF Done: -830.623728402 Eh
Zero-point correction 0.256118 Eh
Thermal correction to Energy 0.271164 Eh
Thermal correction to Enthalpy 0.272109 Eh
Thermal correction to Gibbs Free Energy 0.214149 Eh
Sum of electronic and zero-point Energies -830.367610 Eh
Sum of electronic and thermal Energies -830.352564 Eh
Sum of electronic and thermal Enthalpies -830.351620 Eh
Sum of electronic and thermal Free Energies -830.409579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2182 0.3474 0.0000 3.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1941 -97.9228 -122.5746 6.4286 0.0014 -0.0031

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