GENERAL INFO

Title: 000040296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25749
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: -1154.27738760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3481 -4.1479 2.3959 4.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2959 -157.1724 -162.5082 4.2343 4.0662 2.2615

JOB |

Energies

Energy Value Units
SCF Done: -1154.27724093 Eh
Zero-point correction 0.519192 Eh
Thermal correction to Energy 0.546840 Eh
Thermal correction to Enthalpy 0.547784 Eh
Thermal correction to Gibbs Free Energy 0.456105 Eh
Sum of electronic and zero-point Energies -1153.758049 Eh
Sum of electronic and thermal Energies -1153.730401 Eh
Sum of electronic and thermal Enthalpies -1153.729457 Eh
Sum of electronic and thermal Free Energies -1153.821136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -4.3956 1.9191 4.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0008 -158.8961 -161.8211 3.3974 4.1890 2.5495

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