GENERAL INFO

Title: 000261584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O
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: -887.450678058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2287 0.2904 -0.3531 2.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5348 -131.3696 -132.3030 11.5202 3.8244 11.1895

JOB |

Energies

Energy Value Units
SCF Done: -887.450654928 Eh
Zero-point correction 0.447313 Eh
Thermal correction to Energy 0.470896 Eh
Thermal correction to Enthalpy 0.471840 Eh
Thermal correction to Gibbs Free Energy 0.387885 Eh
Sum of electronic and zero-point Energies -887.003342 Eh
Sum of electronic and thermal Energies -886.979759 Eh
Sum of electronic and thermal Enthalpies -886.978815 Eh
Sum of electronic and thermal Free Energies -887.062770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2317 0.2973 -0.3271 2.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9623 -132.5340 -131.0162 11.2319 4.3544 11.1401

Report data Creative Commons License
This HTML file Creative Commons License