GENERAL INFO

Title: 000071235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 1 N 3 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: -1225.46407749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4207 -7.6795 0.7017 10.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3992 -154.8587 -149.1602 -2.0849 3.4279 -2.4885

JOB |

Energies

Energy Value Units
SCF Done: -1225.46405497 Eh
Zero-point correction 0.385103 Eh
Thermal correction to Energy 0.408376 Eh
Thermal correction to Enthalpy 0.409320 Eh
Thermal correction to Gibbs Free Energy 0.332466 Eh
Sum of electronic and zero-point Energies -1225.078952 Eh
Sum of electronic and thermal Energies -1225.055679 Eh
Sum of electronic and thermal Enthalpies -1225.054735 Eh
Sum of electronic and thermal Free Energies -1225.131589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4348 7.6978 -0.1779 10.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8476 -154.8712 -149.6985 -3.4799 -2.9514 3.2126

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