GENERAL INFO

Title: 000058470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35391
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: -1116.22539771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9836 -0.0169 -0.7585 1.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1382 -140.7591 -148.3676 -2.4706 -4.3665 -1.7392

JOB |

Energies

Energy Value Units
SCF Done: -1116.22533560 Eh
Zero-point correction 0.509148 Eh
Thermal correction to Energy 0.538466 Eh
Thermal correction to Enthalpy 0.539410 Eh
Thermal correction to Gibbs Free Energy 0.443236 Eh
Sum of electronic and zero-point Energies -1115.716188 Eh
Sum of electronic and thermal Energies -1115.686870 Eh
Sum of electronic and thermal Enthalpies -1115.685926 Eh
Sum of electronic and thermal Free Energies -1115.782100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0922 0.0876 0.5854 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3161 -140.3712 -147.1391 1.3865 -3.3826 0.9814

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