GENERAL INFO

Title: 000040693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 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: -1094.35854437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8290 -2.2455 -1.0883 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0067 -143.6873 -144.8776 -5.2867 5.8310 -7.4166

JOB |

Energies

Energy Value Units
SCF Done: -1094.35849434 Eh
Zero-point correction 0.421903 Eh
Thermal correction to Energy 0.448643 Eh
Thermal correction to Enthalpy 0.449587 Eh
Thermal correction to Gibbs Free Energy 0.362652 Eh
Sum of electronic and zero-point Energies -1093.936592 Eh
Sum of electronic and thermal Energies -1093.909852 Eh
Sum of electronic and thermal Enthalpies -1093.908907 Eh
Sum of electronic and thermal Free Energies -1093.995843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6438 2.5393 0.6489 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8237 -145.2570 -144.4679 2.1038 -4.5501 -6.4095

Report data Creative Commons License
This HTML file Creative Commons License