GENERAL INFO

Title: 000019152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1020.25483315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2388 -0.5229 1.4271 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5651 -139.8676 -138.3713 2.2842 1.4102 3.2170

JOB |

Energies

Energy Value Units
SCF Done: -1020.25485128 Eh
Zero-point correction 0.430691 Eh
Thermal correction to Energy 0.455263 Eh
Thermal correction to Enthalpy 0.456207 Eh
Thermal correction to Gibbs Free Energy 0.370735 Eh
Sum of electronic and zero-point Energies -1019.824160 Eh
Sum of electronic and thermal Energies -1019.799588 Eh
Sum of electronic and thermal Enthalpies -1019.798644 Eh
Sum of electronic and thermal Free Energies -1019.884116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2146 0.2286 -1.5221 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2163 -136.2172 -140.7416 -2.0237 0.0582 3.0933

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