GENERAL INFO

Title: 000013332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10098
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: -1154.36039732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2995 -0.0212 -1.4747 1.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2864 -156.5564 -164.6995 0.9202 2.2440 5.1378

JOB |

Energies

Energy Value Units
SCF Done: -1154.36021378 Eh
Zero-point correction 0.523887 Eh
Thermal correction to Energy 0.550467 Eh
Thermal correction to Enthalpy 0.551411 Eh
Thermal correction to Gibbs Free Energy 0.464849 Eh
Sum of electronic and zero-point Energies -1153.836327 Eh
Sum of electronic and thermal Energies -1153.809747 Eh
Sum of electronic and thermal Enthalpies -1153.808803 Eh
Sum of electronic and thermal Free Energies -1153.895365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3000 -0.0151 1.4745 1.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1641 -156.7699 -164.7145 -0.7544 -2.6328 4.8670

Report data Creative Commons License
This HTML file Creative Commons License