GENERAL INFO

Title: 000208489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1061.31103567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7523 -2.3546 1.3842 13.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3673 -135.4926 -122.5335 -3.8732 -5.0422 2.8491

JOB |

Energies

Energy Value Units
SCF Done: -1061.31098201 Eh
Zero-point correction 0.507647 Eh
Thermal correction to Energy 0.535182 Eh
Thermal correction to Enthalpy 0.536127 Eh
Thermal correction to Gibbs Free Energy 0.447357 Eh
Sum of electronic and zero-point Energies -1060.803335 Eh
Sum of electronic and thermal Energies -1060.775800 Eh
Sum of electronic and thermal Enthalpies -1060.774855 Eh
Sum of electronic and thermal Free Energies -1060.863625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7673 1.3341 -5.5221 11.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9911 -121.9585 -133.2738 5.1972 -13.0204 -2.3847

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