GENERAL INFO

Title: 000052036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.057198786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7110 2.5225 0.8947 10.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6090 -101.1349 -90.9659 0.9733 2.2918 2.1739

JOB |

Energies

Energy Value Units
SCF Done: -770.057137181 Eh
Zero-point correction 0.377386 Eh
Thermal correction to Energy 0.397380 Eh
Thermal correction to Enthalpy 0.398324 Eh
Thermal correction to Gibbs Free Energy 0.327871 Eh
Sum of electronic and zero-point Energies -769.679751 Eh
Sum of electronic and thermal Energies -769.659757 Eh
Sum of electronic and thermal Enthalpies -769.658813 Eh
Sum of electronic and thermal Free Energies -769.729266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5788 2.8095 0.7015 9.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5128 -94.1024 -98.1560 -1.0906 -0.2439 -5.2840

Report data Creative Commons License
This HTML file Creative Commons License