GENERAL INFO

Title: 000054082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1041.08651066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4801 4.9492 -0.4132 6.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1339 -151.2154 -145.9118 -14.1836 6.7350 -1.3865

JOB |

Energies

Energy Value Units
SCF Done: -1041.08650558 Eh
Zero-point correction 0.507225 Eh
Thermal correction to Energy 0.535226 Eh
Thermal correction to Enthalpy 0.536170 Eh
Thermal correction to Gibbs Free Energy 0.446322 Eh
Sum of electronic and zero-point Energies -1040.579281 Eh
Sum of electronic and thermal Energies -1040.551279 Eh
Sum of electronic and thermal Enthalpies -1040.550335 Eh
Sum of electronic and thermal Free Energies -1040.640184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1073 4.3130 -1.1407 6.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5769 -145.1232 -147.7919 16.6628 0.2689 1.8804

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