GENERAL INFO

Title: 000028221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 O 2
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: -910.880984725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -1.3026 -1.0582 1.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8531 -133.0614 -135.8979 -0.6817 -0.9896 -0.5139

JOB |

Energies

Energy Value Units
SCF Done: -910.881000519 Eh
Zero-point correction 0.502347 Eh
Thermal correction to Energy 0.527870 Eh
Thermal correction to Enthalpy 0.528815 Eh
Thermal correction to Gibbs Free Energy 0.443647 Eh
Sum of electronic and zero-point Energies -910.378654 Eh
Sum of electronic and thermal Energies -910.353130 Eh
Sum of electronic and thermal Enthalpies -910.352186 Eh
Sum of electronic and thermal Free Energies -910.437354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5631 1.2802 -1.0923 1.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9268 -133.1270 -135.8378 -0.6222 1.1155 0.4311

Report data Creative Commons License
This HTML file Creative Commons License