GENERAL INFO

Title: 000055597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1116.18625529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8512 0.2973 -0.7631 2.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4116 -152.4139 -151.9866 -15.6698 -12.8640 1.1651

JOB |

Energies

Energy Value Units
SCF Done: -1116.18625162 Eh
Zero-point correction 0.509009 Eh
Thermal correction to Energy 0.538747 Eh
Thermal correction to Enthalpy 0.539692 Eh
Thermal correction to Gibbs Free Energy 0.443989 Eh
Sum of electronic and zero-point Energies -1115.677243 Eh
Sum of electronic and thermal Energies -1115.647504 Eh
Sum of electronic and thermal Enthalpies -1115.646560 Eh
Sum of electronic and thermal Free Energies -1115.742262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8261 0.7396 -0.4655 2.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3967 -153.1614 -151.3829 -5.5714 -19.3220 0.6654

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