GENERAL INFO

Title: 000054177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34944
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: -1154.29967015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4140 5.8402 -1.8915 6.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7017 -161.6196 -161.8518 -2.7394 -5.8984 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -1154.29963714 Eh
Zero-point correction 0.516518 Eh
Thermal correction to Energy 0.546882 Eh
Thermal correction to Enthalpy 0.547826 Eh
Thermal correction to Gibbs Free Energy 0.448587 Eh
Sum of electronic and zero-point Energies -1153.783119 Eh
Sum of electronic and thermal Energies -1153.752755 Eh
Sum of electronic and thermal Enthalpies -1153.751811 Eh
Sum of electronic and thermal Free Energies -1153.851050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 5.7849 -2.0471 6.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1592 -161.9173 -161.3481 -3.4972 -6.3926 0.0792

Report data Creative Commons License
This HTML file Creative Commons License