GENERAL INFO

Title: 000049961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 F 2 N 1 O 3
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: -1328.12487212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8723 1.7422 -1.1439 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4696 -150.2908 -182.8847 -7.9620 -10.6954 -9.2204

JOB |

Energies

Energy Value Units
SCF Done: -1328.12477942 Eh
Zero-point correction 0.353137 Eh
Thermal correction to Energy 0.379897 Eh
Thermal correction to Enthalpy 0.380841 Eh
Thermal correction to Gibbs Free Energy 0.289921 Eh
Sum of electronic and zero-point Energies -1327.771643 Eh
Sum of electronic and thermal Energies -1327.744882 Eh
Sum of electronic and thermal Enthalpies -1327.743938 Eh
Sum of electronic and thermal Free Energies -1327.834858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9267 -0.9777 1.8142 2.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6161 -164.2663 -165.6000 15.6880 7.9781 -16.4985

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