GENERAL INFO

Title: 000216310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O
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: -807.761259748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6180 -3.6289 0.9765 4.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4113 -120.3685 -114.5844 -3.6429 1.5153 7.4749

JOB |

Energies

Energy Value Units
SCF Done: -807.761223994 Eh
Zero-point correction 0.369677 Eh
Thermal correction to Energy 0.390085 Eh
Thermal correction to Enthalpy 0.391029 Eh
Thermal correction to Gibbs Free Energy 0.319270 Eh
Sum of electronic and zero-point Energies -807.391547 Eh
Sum of electronic and thermal Energies -807.371139 Eh
Sum of electronic and thermal Enthalpies -807.370195 Eh
Sum of electronic and thermal Free Energies -807.441954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0175 2.4278 -2.4449 4.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1058 -112.2732 -121.8457 0.8468 -1.4382 6.3785

Report data Creative Commons License
This HTML file Creative Commons License