GENERAL INFO

Title: 000299680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N3O
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: -786.910848797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3276 -4.5981 2.1656 6.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3272 -104.8918 -108.6490 -27.1915 12.5467 -4.5965

JOB |

Energies

Energy Value Units
SCF Done: -786.910748706 Eh
Zero-point correction 0.377703 Eh
Thermal correction to Energy 0.395538 Eh
Thermal correction to Enthalpy 0.396482 Eh
Thermal correction to Gibbs Free Energy 0.331235 Eh
Sum of electronic and zero-point Energies -786.533045 Eh
Sum of electronic and thermal Energies -786.515210 Eh
Sum of electronic and thermal Enthalpies -786.514266 Eh
Sum of electronic and thermal Free Energies -786.579514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2852 -5.1168 -0.1455 6.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8553 -102.9132 -111.4949 -30.4190 -0.7295 0.8875

Report data Creative Commons License
This HTML file Creative Commons License