GENERAL INFO

Title: 000236139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32N2O
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: -774.444305615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1421 -0.3250 -0.7999 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1279 -105.8362 -116.1018 2.0169 -7.0975 -3.8268

JOB |

Energies

Energy Value Units
SCF Done: -774.444328145 Eh
Zero-point correction 0.449993 Eh
Thermal correction to Energy 0.474450 Eh
Thermal correction to Enthalpy 0.475394 Eh
Thermal correction to Gibbs Free Energy 0.390760 Eh
Sum of electronic and zero-point Energies -773.994335 Eh
Sum of electronic and thermal Energies -773.969878 Eh
Sum of electronic and thermal Enthalpies -773.968934 Eh
Sum of electronic and thermal Free Energies -774.053568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1372 -0.2280 0.8441 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4612 -105.1051 -116.9373 -2.9114 -7.0813 2.5240

Report data Creative Commons License
This HTML file Creative Commons License