GENERAL INFO

Title: 000213730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23FN2O3
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: -1095.25580329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2737 1.2076 -0.1419 1.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7255 -131.9838 -140.3986 -3.9344 13.6396 -7.7765

JOB |

Energies

Energy Value Units
SCF Done: -1095.25577170 Eh
Zero-point correction 0.377447 Eh
Thermal correction to Energy 0.400344 Eh
Thermal correction to Enthalpy 0.401288 Eh
Thermal correction to Gibbs Free Energy 0.320624 Eh
Sum of electronic and zero-point Energies -1094.878324 Eh
Sum of electronic and thermal Energies -1094.855428 Eh
Sum of electronic and thermal Enthalpies -1094.854484 Eh
Sum of electronic and thermal Free Energies -1094.935148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2425 1.0330 0.6540 1.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2303 -139.3405 -134.4610 -1.6817 15.0588 8.4146

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