GENERAL INFO

Title: 000216227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29FN2O2
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: -1175.79970297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2243 1.4206 0.4718 4.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1989 -167.3185 -146.2308 -18.7799 -4.4752 -0.2032

JOB |

Energies

Energy Value Units
SCF Done: -1175.79976440 Eh
Zero-point correction 0.462569 Eh
Thermal correction to Energy 0.488239 Eh
Thermal correction to Enthalpy 0.489183 Eh
Thermal correction to Gibbs Free Energy 0.403992 Eh
Sum of electronic and zero-point Energies -1175.337196 Eh
Sum of electronic and thermal Energies -1175.311525 Eh
Sum of electronic and thermal Enthalpies -1175.310581 Eh
Sum of electronic and thermal Free Energies -1175.395773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2184 -1.5102 0.0670 4.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3831 -165.0062 -148.1829 19.3590 -1.1489 5.9053

Report data Creative Commons License
This HTML file Creative Commons License