GENERAL INFO

Title: 000227984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
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: -882.855899131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5857 0.6291 -2.1711 5.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8151 -118.3566 -122.2341 -0.6355 6.8006 4.2943

JOB |

Energies

Energy Value Units
SCF Done: -882.855861754 Eh
Zero-point correction 0.376641 Eh
Thermal correction to Energy 0.396066 Eh
Thermal correction to Enthalpy 0.397011 Eh
Thermal correction to Gibbs Free Energy 0.325828 Eh
Sum of electronic and zero-point Energies -882.479221 Eh
Sum of electronic and thermal Energies -882.459795 Eh
Sum of electronic and thermal Enthalpies -882.458851 Eh
Sum of electronic and thermal Free Energies -882.530034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5130 1.4053 1.9490 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3457 -116.0578 -124.3217 -5.6771 -4.9648 -2.5564

Report data Creative Commons License
This HTML file Creative Commons License