GENERAL INFO

Title: 000054542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34742
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: -1154.28888490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0525 2.1533 -2.7202 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3452 -157.6588 -152.6295 -13.8478 2.9452 -3.8299

JOB |

Energies

Energy Value Units
SCF Done: -1154.28891152 Eh
Zero-point correction 0.520023 Eh
Thermal correction to Energy 0.546994 Eh
Thermal correction to Enthalpy 0.547938 Eh
Thermal correction to Gibbs Free Energy 0.460152 Eh
Sum of electronic and zero-point Energies -1153.768889 Eh
Sum of electronic and thermal Energies -1153.741918 Eh
Sum of electronic and thermal Enthalpies -1153.740974 Eh
Sum of electronic and thermal Free Energies -1153.828760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0894 2.2317 2.6273 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0936 -156.2180 -153.2522 14.8719 2.2454 3.7195

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