GENERAL INFO

Title: 000183006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: -864.679420798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6679 -5.6193 -0.8569 6.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9313 -121.2344 -106.2051 4.9706 0.5274 -3.7088

JOB |

Energies

Energy Value Units
SCF Done: -864.679342659 Eh
Zero-point correction 0.353329 Eh
Thermal correction to Energy 0.374971 Eh
Thermal correction to Enthalpy 0.375915 Eh
Thermal correction to Gibbs Free Energy 0.302054 Eh
Sum of electronic and zero-point Energies -864.326014 Eh
Sum of electronic and thermal Energies -864.304372 Eh
Sum of electronic and thermal Enthalpies -864.303427 Eh
Sum of electronic and thermal Free Energies -864.377288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 6.0672 1.0429 6.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7080 -122.1917 -106.2633 -5.1877 -1.2888 -3.9936

Report data Creative Commons License
This HTML file Creative Commons License