GENERAL INFO

Title: 000219006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28FN3O
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: -1269.00329645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4265 4.2602 -0.4889 4.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7086 -171.2235 -173.1199 7.0367 11.8799 -2.9742

JOB |

Energies

Energy Value Units
SCF Done: -1269.00330954 Eh
Zero-point correction 0.473266 Eh
Thermal correction to Energy 0.498927 Eh
Thermal correction to Enthalpy 0.499871 Eh
Thermal correction to Gibbs Free Energy 0.414611 Eh
Sum of electronic and zero-point Energies -1268.530043 Eh
Sum of electronic and thermal Energies -1268.504382 Eh
Sum of electronic and thermal Enthalpies -1268.503438 Eh
Sum of electronic and thermal Free Energies -1268.588698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6208 -4.2071 -0.3070 4.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4252 -172.4976 -172.4572 7.3668 -11.8867 3.2170

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