GENERAL INFO

Title: 000196824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1060.14380027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8269 -3.7580 -5.2714 17.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5683 -118.4128 -129.5504 5.7568 5.1673 3.1528

JOB |

Energies

Energy Value Units
SCF Done: -1060.14368369 Eh
Zero-point correction 0.483942 Eh
Thermal correction to Energy 0.511809 Eh
Thermal correction to Enthalpy 0.512754 Eh
Thermal correction to Gibbs Free Energy 0.424658 Eh
Sum of electronic and zero-point Energies -1059.659742 Eh
Sum of electronic and thermal Energies -1059.631874 Eh
Sum of electronic and thermal Enthalpies -1059.630930 Eh
Sum of electronic and thermal Free Energies -1059.719025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2688 -5.6649 -5.3205 16.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6979 -116.9804 -129.7620 8.5363 8.3748 0.6915

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