GENERAL INFO

Title: 000216327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15F2NO
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: -1099.43183163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9456 5.8491 0.0888 5.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1603 -131.2538 -134.1197 -4.0975 -0.5573 -4.0616

JOB |

Energies

Energy Value Units
SCF Done: -1099.43192008 Eh
Zero-point correction 0.294895 Eh
Thermal correction to Energy 0.314999 Eh
Thermal correction to Enthalpy 0.315943 Eh
Thermal correction to Gibbs Free Energy 0.244668 Eh
Sum of electronic and zero-point Energies -1099.137025 Eh
Sum of electronic and thermal Energies -1099.116921 Eh
Sum of electronic and thermal Enthalpies -1099.115977 Eh
Sum of electronic and thermal Free Energies -1099.187252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6836 5.8723 -0.4044 5.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7918 -129.5974 -134.5915 -1.6445 -2.1159 3.4376

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