GENERAL INFO

Title: 000202377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1039.88760040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1587 5.0519 2.4625 5.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3880 -139.1279 -149.2751 9.6667 0.5766 -0.2251

JOB |

Energies

Energy Value Units
SCF Done: -1039.88752215 Eh
Zero-point correction 0.488190 Eh
Thermal correction to Energy 0.513419 Eh
Thermal correction to Enthalpy 0.514363 Eh
Thermal correction to Gibbs Free Energy 0.428873 Eh
Sum of electronic and zero-point Energies -1039.399332 Eh
Sum of electronic and thermal Energies -1039.374104 Eh
Sum of electronic and thermal Enthalpies -1039.373159 Eh
Sum of electronic and thermal Free Energies -1039.458649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4746 1.1921 3.1900 5.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7769 -133.2636 -149.7335 -10.0168 0.0257 2.1087

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