GENERAL INFO

Title: 000050276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33005
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: -1154.28273951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2344 3.7307 0.3039 3.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7630 -159.8973 -160.7960 13.9489 -1.7933 1.6893

JOB |

Energies

Energy Value Units
SCF Done: -1154.28259160 Eh
Zero-point correction 0.520423 Eh
Thermal correction to Energy 0.547915 Eh
Thermal correction to Enthalpy 0.548859 Eh
Thermal correction to Gibbs Free Energy 0.458403 Eh
Sum of electronic and zero-point Energies -1153.762168 Eh
Sum of electronic and thermal Energies -1153.734677 Eh
Sum of electronic and thermal Enthalpies -1153.733733 Eh
Sum of electronic and thermal Free Energies -1153.824189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5824 3.6928 -0.3009 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3124 -163.1465 -160.7748 -11.6025 -2.0857 -1.3982

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