GENERAL INFO

Title: 000155177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96227
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: -830.607962936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6497 2.1620 0.0081 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9410 -105.2183 -121.7621 -4.6939 -0.5238 1.4917

JOB |

Energies

Energy Value Units
SCF Done: -830.607950730 Eh
Zero-point correction 0.257046 Eh
Thermal correction to Energy 0.271703 Eh
Thermal correction to Enthalpy 0.272647 Eh
Thermal correction to Gibbs Free Energy 0.216104 Eh
Sum of electronic and zero-point Energies -830.350905 Eh
Sum of electronic and thermal Energies -830.336248 Eh
Sum of electronic and thermal Enthalpies -830.335304 Eh
Sum of electronic and thermal Free Energies -830.391847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6646 -2.1574 0.0211 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9746 -105.2258 -121.8069 4.7374 0.3184 1.1809

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