GENERAL INFO

Title: 000059986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1154.29873421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4634 4.3425 0.1704 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2557 -159.5111 -158.5923 5.7866 0.3244 -0.5238

JOB |

Energies

Energy Value Units
SCF Done: -1154.29864304 Eh
Zero-point correction 0.519627 Eh
Thermal correction to Energy 0.548272 Eh
Thermal correction to Enthalpy 0.549216 Eh
Thermal correction to Gibbs Free Energy 0.453322 Eh
Sum of electronic and zero-point Energies -1153.779016 Eh
Sum of electronic and thermal Energies -1153.750371 Eh
Sum of electronic and thermal Enthalpies -1153.749427 Eh
Sum of electronic and thermal Free Energies -1153.845321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0084 4.1119 -0.2948 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3943 -162.0603 -158.6905 -3.8567 -0.0374 1.0483

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