GENERAL INFO

Title: 000099833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 1 N 2 O 1
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: -1057.90120432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1325 -0.8772 -1.2756 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9976 -143.4429 -143.7103 1.6562 7.4391 -12.8342

JOB |

Energies

Energy Value Units
SCF Done: -1057.90108530 Eh
Zero-point correction 0.364341 Eh
Thermal correction to Energy 0.386171 Eh
Thermal correction to Enthalpy 0.387115 Eh
Thermal correction to Gibbs Free Energy 0.310389 Eh
Sum of electronic and zero-point Energies -1057.536745 Eh
Sum of electronic and thermal Energies -1057.514914 Eh
Sum of electronic and thermal Enthalpies -1057.513970 Eh
Sum of electronic and thermal Free Energies -1057.590696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1020 -1.6412 -0.1289 5.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5308 -155.5555 -132.2433 7.8921 4.2280 5.1437

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