GENERAL INFO

Title: 000240902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O2
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: -842.478555579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0863 -0.9206 0.5155 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8448 -116.9307 -113.0183 9.8336 -2.4503 9.2810

JOB |

Energies

Energy Value Units
SCF Done: -842.478491160 Eh
Zero-point correction 0.323876 Eh
Thermal correction to Energy 0.342889 Eh
Thermal correction to Enthalpy 0.343833 Eh
Thermal correction to Gibbs Free Energy 0.275275 Eh
Sum of electronic and zero-point Energies -842.154615 Eh
Sum of electronic and thermal Energies -842.135602 Eh
Sum of electronic and thermal Enthalpies -842.134658 Eh
Sum of electronic and thermal Free Energies -842.203216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0398 1.0764 0.5753 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2352 -115.1981 -113.9400 10.0961 3.2166 -9.2958

Report data Creative Commons License
This HTML file Creative Commons License