GENERAL INFO

Title: 000213941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25F2N3O
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: -1252.82062284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2263 4.9540 -0.6238 7.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7262 -145.0381 -160.7886 -4.3080 -5.5862 7.2258

JOB |

Energies

Energy Value Units
SCF Done: -1252.82058482 Eh
Zero-point correction 0.423583 Eh
Thermal correction to Energy 0.448935 Eh
Thermal correction to Enthalpy 0.449879 Eh
Thermal correction to Gibbs Free Energy 0.364821 Eh
Sum of electronic and zero-point Energies -1252.397002 Eh
Sum of electronic and thermal Energies -1252.371650 Eh
Sum of electronic and thermal Enthalpies -1252.370706 Eh
Sum of electronic and thermal Free Energies -1252.455764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0878 5.0168 1.0918 7.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5474 -144.1272 -162.2857 2.3323 -4.6344 -6.0383

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