GENERAL INFO

Title: 000203408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 1
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: -907.034143897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 -1.2688 0.6625 1.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8370 -131.3583 -126.9036 -4.2758 1.1048 4.6431

JOB |

Energies

Energy Value Units
SCF Done: -907.034099375 Eh
Zero-point correction 0.418779 Eh
Thermal correction to Energy 0.439861 Eh
Thermal correction to Enthalpy 0.440806 Eh
Thermal correction to Gibbs Free Energy 0.369500 Eh
Sum of electronic and zero-point Energies -906.615321 Eh
Sum of electronic and thermal Energies -906.594238 Eh
Sum of electronic and thermal Enthalpies -906.593294 Eh
Sum of electronic and thermal Free Energies -906.664599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 1.3485 -0.4466 1.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5256 -132.5376 -125.5189 4.1590 -0.3500 3.6639

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