GENERAL INFO

Title: 000039188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 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: -1021.42277080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 -2.3770 0.3712 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9060 -147.6495 -135.4264 10.8727 -5.2861 -3.0516

JOB |

Energies

Energy Value Units
SCF Done: -1021.42283388 Eh
Zero-point correction 0.457483 Eh
Thermal correction to Energy 0.479237 Eh
Thermal correction to Enthalpy 0.480182 Eh
Thermal correction to Gibbs Free Energy 0.407329 Eh
Sum of electronic and zero-point Energies -1020.965351 Eh
Sum of electronic and thermal Energies -1020.943596 Eh
Sum of electronic and thermal Enthalpies -1020.942652 Eh
Sum of electronic and thermal Free Energies -1021.015505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7433 -1.9430 -0.5885 2.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0470 -153.4073 -135.6186 -8.0297 -7.0390 -0.9245

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