GENERAL INFO

Title: 000128996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 F 1 N 3 O 2
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: -1231.20897227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7587 1.2078 5.2398 5.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7890 -163.5488 -161.9706 19.4928 8.6237 -6.9204

JOB |

Energies

Energy Value Units
SCF Done: -1231.20900120 Eh
Zero-point correction 0.482603 Eh
Thermal correction to Energy 0.508861 Eh
Thermal correction to Enthalpy 0.509805 Eh
Thermal correction to Gibbs Free Energy 0.422588 Eh
Sum of electronic and zero-point Energies -1230.726398 Eh
Sum of electronic and thermal Energies -1230.700141 Eh
Sum of electronic and thermal Enthalpies -1230.699196 Eh
Sum of electronic and thermal Free Energies -1230.786414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7304 1.3083 -5.2251 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1046 -164.0841 -162.1083 -19.4870 7.7744 7.1121

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