GENERAL INFO

Title: 000042571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 O 3
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: -975.230912794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0030 -4.3526 -2.4227 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2963 -131.0975 -125.6073 17.3388 12.2256 -3.1412

JOB |

Energies

Energy Value Units
SCF Done: -975.230893730 Eh
Zero-point correction 0.386113 Eh
Thermal correction to Energy 0.410811 Eh
Thermal correction to Enthalpy 0.411755 Eh
Thermal correction to Gibbs Free Energy 0.327576 Eh
Sum of electronic and zero-point Energies -974.844781 Eh
Sum of electronic and thermal Energies -974.820082 Eh
Sum of electronic and thermal Enthalpies -974.819138 Eh
Sum of electronic and thermal Free Energies -974.903318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7653 4.4461 2.4379 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8909 -133.4778 -125.6927 -16.4301 -12.3665 -4.0384

Report data Creative Commons License
This HTML file Creative Commons License