GENERAL INFO

Title: 000037932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: -1154.28810331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3036 -1.9004 0.3563 1.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5735 -161.1716 -159.1867 2.8697 0.0653 0.1619

JOB |

Energies

Energy Value Units
SCF Done: -1154.28808250 Eh
Zero-point correction 0.519138 Eh
Thermal correction to Energy 0.547778 Eh
Thermal correction to Enthalpy 0.548722 Eh
Thermal correction to Gibbs Free Energy 0.455801 Eh
Sum of electronic and zero-point Energies -1153.768945 Eh
Sum of electronic and thermal Energies -1153.740304 Eh
Sum of electronic and thermal Enthalpies -1153.739360 Eh
Sum of electronic and thermal Free Energies -1153.832282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 1.8851 -0.4582 1.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7810 -160.9791 -159.2962 -3.7332 0.6038 0.4094

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