GENERAL INFO

Title: 000015499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.795238203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7866 -4.0956 0.9200 4.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3653 -119.9063 -111.3924 0.1091 -3.5155 4.3541

JOB |

Energies

Energy Value Units
SCF Done: -844.795232266 Eh
Zero-point correction 0.369443 Eh
Thermal correction to Energy 0.389234 Eh
Thermal correction to Enthalpy 0.390179 Eh
Thermal correction to Gibbs Free Energy 0.319945 Eh
Sum of electronic and zero-point Energies -844.425789 Eh
Sum of electronic and thermal Energies -844.405998 Eh
Sum of electronic and thermal Enthalpies -844.405054 Eh
Sum of electronic and thermal Free Energies -844.475288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 3.8753 1.5758 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4394 -118.1636 -113.0982 0.2430 3.6457 -5.4508

Report data Creative Commons License
This HTML file Creative Commons License