GENERAL INFO

Title: 000188735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 2 N 2 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: -1421.59711227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6013 0.3748 -1.0363 3.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7306 -171.4621 -180.1533 2.9370 -2.8893 -0.3509

JOB |

Energies

Energy Value Units
SCF Done: -1421.59710169 Eh
Zero-point correction 0.380735 Eh
Thermal correction to Energy 0.408078 Eh
Thermal correction to Enthalpy 0.409022 Eh
Thermal correction to Gibbs Free Energy 0.316510 Eh
Sum of electronic and zero-point Energies -1421.216367 Eh
Sum of electronic and thermal Energies -1421.189023 Eh
Sum of electronic and thermal Enthalpies -1421.188079 Eh
Sum of electronic and thermal Free Energies -1421.280592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 1.2971 -0.0329 3.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2960 -178.8440 -172.6107 1.7053 2.1811 -2.6531

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