GENERAL INFO

Title: 000058548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -823.761287833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4623 1.1622 0.0502 1.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7252 -113.0927 -113.0952 8.1731 0.4771 1.8819

JOB |

Energies

Energy Value Units
SCF Done: -823.761285178 Eh
Zero-point correction 0.358430 Eh
Thermal correction to Energy 0.378854 Eh
Thermal correction to Enthalpy 0.379798 Eh
Thermal correction to Gibbs Free Energy 0.306856 Eh
Sum of electronic and zero-point Energies -823.402855 Eh
Sum of electronic and thermal Energies -823.382431 Eh
Sum of electronic and thermal Enthalpies -823.381487 Eh
Sum of electronic and thermal Free Energies -823.454430 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1385 1.3816 -0.5357 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3450 -107.3106 -114.6937 8.6277 -3.6738 0.0542

Report data Creative Commons License
This HTML file Creative Commons License