GENERAL INFO

Title: 000058883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38073
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: -1095.38575819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5594 0.1039 -0.3425 1.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8870 -143.8706 -149.5831 8.2761 0.2543 -2.0919

JOB |

Energies

Energy Value Units
SCF Done: -1095.38563636 Eh
Zero-point correction 0.437719 Eh
Thermal correction to Energy 0.461127 Eh
Thermal correction to Enthalpy 0.462072 Eh
Thermal correction to Gibbs Free Energy 0.381914 Eh
Sum of electronic and zero-point Energies -1094.947917 Eh
Sum of electronic and thermal Energies -1094.924509 Eh
Sum of electronic and thermal Enthalpies -1094.923565 Eh
Sum of electronic and thermal Free Energies -1095.003722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5510 -0.0797 -0.3865 1.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4723 -141.5399 -149.6953 8.3467 1.1381 -1.4542

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