GENERAL INFO

Title: 000057890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -998.474043831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4769 3.9436 -0.4109 6.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5954 -137.3857 -143.5343 2.0348 -3.8701 1.1190

JOB |

Energies

Energy Value Units
SCF Done: -998.474006412 Eh
Zero-point correction 0.426888 Eh
Thermal correction to Energy 0.452338 Eh
Thermal correction to Enthalpy 0.453282 Eh
Thermal correction to Gibbs Free Energy 0.367384 Eh
Sum of electronic and zero-point Energies -998.047118 Eh
Sum of electronic and thermal Energies -998.021669 Eh
Sum of electronic and thermal Enthalpies -998.020724 Eh
Sum of electronic and thermal Free Energies -998.106622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5239 -3.7583 -1.0404 6.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7125 -138.2260 -143.9126 3.0477 2.2952 -0.5273

Report data Creative Commons License
This HTML file Creative Commons License