GENERAL INFO

Title: 000218612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129403
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: -1327.12319690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 -2.0263 -1.4352 2.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7348 -186.8716 -162.6223 11.5463 -1.3976 1.7289

JOB |

Energies

Energy Value Units
SCF Done: -1327.12329981 Eh
Zero-point correction 0.478872 Eh
Thermal correction to Energy 0.506640 Eh
Thermal correction to Enthalpy 0.507585 Eh
Thermal correction to Gibbs Free Energy 0.414140 Eh
Sum of electronic and zero-point Energies -1326.644427 Eh
Sum of electronic and thermal Energies -1326.616659 Eh
Sum of electronic and thermal Enthalpies -1326.615715 Eh
Sum of electronic and thermal Free Energies -1326.709159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2131 -1.7340 1.7853 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7631 -186.4734 -162.9409 -11.7163 0.7194 2.7436

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