GENERAL INFO

Title: 000101387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82739
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: -830.617700439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5774 -2.2810 -0.0028 2.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0710 -104.0442 -122.5771 -9.1165 -0.0856 0.0963

JOB |

Energies

Energy Value Units
SCF Done: -830.617680907 Eh
Zero-point correction 0.256421 Eh
Thermal correction to Energy 0.271426 Eh
Thermal correction to Enthalpy 0.272370 Eh
Thermal correction to Gibbs Free Energy 0.214412 Eh
Sum of electronic and zero-point Energies -830.361260 Eh
Sum of electronic and thermal Energies -830.346255 Eh
Sum of electronic and thermal Enthalpies -830.345311 Eh
Sum of electronic and thermal Free Energies -830.403269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6500 2.2290 0.0003 2.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6221 -103.4545 -122.5780 9.0730 -0.0031 0.0030

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