GENERAL INFO

Title: 000117370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 1 N 2 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: -1097.17021881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6790 1.6511 -0.1762 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9925 -143.4162 -151.4145 -1.3614 -0.8606 4.2946

JOB |

Energies

Energy Value Units
SCF Done: -1097.17022694 Eh
Zero-point correction 0.394309 Eh
Thermal correction to Energy 0.416109 Eh
Thermal correction to Enthalpy 0.417053 Eh
Thermal correction to Gibbs Free Energy 0.340085 Eh
Sum of electronic and zero-point Energies -1096.775918 Eh
Sum of electronic and thermal Energies -1096.754118 Eh
Sum of electronic and thermal Enthalpies -1096.753174 Eh
Sum of electronic and thermal Free Energies -1096.830142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 1.6591 -0.1215 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0861 -143.5560 -151.1533 -1.0916 -0.6859 4.5569

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