GENERAL INFO

Title: 000014708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 2
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: -1038.63291281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2927 -2.9326 1.1631 7.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9084 -148.9376 -143.8089 -7.7880 -9.1857 1.2216

JOB |

Energies

Energy Value Units
SCF Done: -1038.63291667 Eh
Zero-point correction 0.467635 Eh
Thermal correction to Energy 0.489513 Eh
Thermal correction to Enthalpy 0.490457 Eh
Thermal correction to Gibbs Free Energy 0.419734 Eh
Sum of electronic and zero-point Energies -1038.165282 Eh
Sum of electronic and thermal Energies -1038.143403 Eh
Sum of electronic and thermal Enthalpies -1038.142459 Eh
Sum of electronic and thermal Free Energies -1038.213183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2894 2.9754 -1.0683 7.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3864 -149.0306 -143.9349 8.2948 9.6958 0.9583

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