GENERAL INFO

Title: 000026298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.38488021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8855 0.0232 -0.6583 1.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5476 -138.8211 -146.1051 -5.5325 0.3811 3.3796

JOB |

Energies

Energy Value Units
SCF Done: -1095.38477861 Eh
Zero-point correction 0.432167 Eh
Thermal correction to Energy 0.458450 Eh
Thermal correction to Enthalpy 0.459394 Eh
Thermal correction to Gibbs Free Energy 0.372044 Eh
Sum of electronic and zero-point Energies -1094.952611 Eh
Sum of electronic and thermal Energies -1094.926329 Eh
Sum of electronic and thermal Enthalpies -1094.925385 Eh
Sum of electronic and thermal Free Energies -1095.012735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8692 -0.4480 0.5106 1.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0820 -139.1896 -147.4617 4.4099 2.5512 0.9652

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