GENERAL INFO

Title: 000299609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33NO
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: -910.686197029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 0.9479 3.6571 3.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6817 -141.4907 -133.1227 1.2823 30.9293 -2.9469

JOB |

Energies

Energy Value Units
SCF Done: -910.686155498 Eh
Zero-point correction 0.485850 Eh
Thermal correction to Energy 0.511476 Eh
Thermal correction to Enthalpy 0.512421 Eh
Thermal correction to Gibbs Free Energy 0.423792 Eh
Sum of electronic and zero-point Energies -910.200305 Eh
Sum of electronic and thermal Energies -910.174679 Eh
Sum of electronic and thermal Enthalpies -910.173735 Eh
Sum of electronic and thermal Free Energies -910.262363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0890 -1.0635 3.6250 3.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8020 -141.5865 -132.8533 2.6383 -32.0577 2.4700

Report data Creative Commons License
This HTML file Creative Commons License