GENERAL INFO

Title: 000194787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 4
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: -1109.34304545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5781 -1.2828 -4.6334 5.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4781 -135.8602 -150.6820 2.3559 5.5593 0.4695

JOB |

Energies

Energy Value Units
SCF Done: -1109.34303806 Eh
Zero-point correction 0.390292 Eh
Thermal correction to Energy 0.415676 Eh
Thermal correction to Enthalpy 0.416620 Eh
Thermal correction to Gibbs Free Energy 0.333487 Eh
Sum of electronic and zero-point Energies -1108.952746 Eh
Sum of electronic and thermal Energies -1108.927362 Eh
Sum of electronic and thermal Enthalpies -1108.926418 Eh
Sum of electronic and thermal Free Energies -1109.009551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4177 -3.1899 -3.6625 5.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7721 -137.4384 -148.2949 5.5126 4.6001 -4.9805

Report data Creative Commons License
This HTML file Creative Commons License