GENERAL INFO

Title: 000218646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29FN2O3
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: -1327.11004613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0602 -2.3287 -1.4621 2.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7350 -174.3699 -169.5222 20.6700 -1.3980 5.2678

JOB |

Energies

Energy Value Units
SCF Done: -1327.10986535 Eh
Zero-point correction 0.478141 Eh
Thermal correction to Energy 0.506372 Eh
Thermal correction to Enthalpy 0.507316 Eh
Thermal correction to Gibbs Free Energy 0.411550 Eh
Sum of electronic and zero-point Energies -1326.631724 Eh
Sum of electronic and thermal Energies -1326.603493 Eh
Sum of electronic and thermal Enthalpies -1326.602549 Eh
Sum of electronic and thermal Free Energies -1326.698315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1152 -1.9547 -1.9035 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6502 -177.5577 -167.8566 20.6910 2.9250 3.5165

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