GENERAL INFO

Title: 000046139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1115.04400363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6870 1.3465 -0.8681 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4829 -146.2197 -154.2252 9.6452 -4.9959 -0.3529

JOB |

Energies

Energy Value Units
SCF Done: -1115.04391396 Eh
Zero-point correction 0.491467 Eh
Thermal correction to Energy 0.518884 Eh
Thermal correction to Enthalpy 0.519828 Eh
Thermal correction to Gibbs Free Energy 0.427801 Eh
Sum of electronic and zero-point Energies -1114.552447 Eh
Sum of electronic and thermal Energies -1114.525030 Eh
Sum of electronic and thermal Enthalpies -1114.524086 Eh
Sum of electronic and thermal Free Energies -1114.616113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7019 1.4661 0.6302 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2777 -146.3458 -154.2222 -10.0420 -3.4967 -1.1322

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