GENERAL INFO

Title: 000213297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.661442680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1622 -1.0076 -0.5430 1.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6026 -96.5428 -113.0649 9.7283 6.5551 -4.5595

JOB |

Energies

Energy Value Units
SCF Done: -769.661426904 Eh
Zero-point correction 0.366317 Eh
Thermal correction to Energy 0.384997 Eh
Thermal correction to Enthalpy 0.385941 Eh
Thermal correction to Gibbs Free Energy 0.315142 Eh
Sum of electronic and zero-point Energies -769.295110 Eh
Sum of electronic and thermal Energies -769.276430 Eh
Sum of electronic and thermal Enthalpies -769.275486 Eh
Sum of electronic and thermal Free Energies -769.346285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1878 0.9365 -0.6504 1.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0160 -95.9253 -114.1990 8.9342 -7.1762 2.8496

Report data Creative Commons License
This HTML file Creative Commons License