GENERAL INFO

Title: 000155384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 F 3 N 1 O 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: -1199.75981344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0759 2.1036 1.2683 2.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9722 -149.0756 -140.0747 18.3626 2.7730 0.6890

JOB |

Energies

Energy Value Units
SCF Done: -1199.75978076 Eh
Zero-point correction 0.308137 Eh
Thermal correction to Energy 0.328475 Eh
Thermal correction to Enthalpy 0.329419 Eh
Thermal correction to Gibbs Free Energy 0.255767 Eh
Sum of electronic and zero-point Energies -1199.451643 Eh
Sum of electronic and thermal Energies -1199.431305 Eh
Sum of electronic and thermal Enthalpies -1199.430361 Eh
Sum of electronic and thermal Free Energies -1199.504014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0568 -2.3056 0.8733 2.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3915 -148.0262 -140.6034 18.8966 0.5789 -1.9677

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