GENERAL INFO

Title: 000052922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 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: -1025.04083906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2460 0.6984 -2.1417 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2187 -143.4853 -149.1546 -3.5077 -0.4716 -2.7786

JOB |

Energies

Energy Value Units
SCF Done: -1025.04076740 Eh
Zero-point correction 0.517760 Eh
Thermal correction to Energy 0.544608 Eh
Thermal correction to Enthalpy 0.545552 Eh
Thermal correction to Gibbs Free Energy 0.456357 Eh
Sum of electronic and zero-point Energies -1024.523008 Eh
Sum of electronic and thermal Energies -1024.496159 Eh
Sum of electronic and thermal Enthalpies -1024.495215 Eh
Sum of electronic and thermal Free Energies -1024.584411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 -0.9738 2.1638 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0258 -138.9020 -149.6928 -3.6370 2.6129 1.0826

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