GENERAL INFO

Title: 000278960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N3O
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: -748.854141758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 0.3479 -5.9147 5.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6779 -106.5597 -106.7715 3.3465 20.2971 4.6215

JOB |

Energies

Energy Value Units
SCF Done: -748.854172796 Eh
Zero-point correction 0.368388 Eh
Thermal correction to Energy 0.388366 Eh
Thermal correction to Enthalpy 0.389311 Eh
Thermal correction to Gibbs Free Energy 0.318116 Eh
Sum of electronic and zero-point Energies -748.485784 Eh
Sum of electronic and thermal Energies -748.465806 Eh
Sum of electronic and thermal Enthalpies -748.464862 Eh
Sum of electronic and thermal Free Energies -748.536057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.3580 5.9141 5.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9157 -106.2718 -107.0708 -3.8980 20.1906 -5.8080

Report data Creative Commons License
This HTML file Creative Commons License