GENERAL INFO

Title: 000181079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1061.90683197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1408 2.1881 -0.6973 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2713 -131.5408 -152.2010 -11.4515 2.2408 8.9692

JOB |

Energies

Energy Value Units
SCF Done: -1061.90678996 Eh
Zero-point correction 0.507691 Eh
Thermal correction to Energy 0.532749 Eh
Thermal correction to Enthalpy 0.533693 Eh
Thermal correction to Gibbs Free Energy 0.453457 Eh
Sum of electronic and zero-point Energies -1061.399099 Eh
Sum of electronic and thermal Energies -1061.374041 Eh
Sum of electronic and thermal Enthalpies -1061.373097 Eh
Sum of electronic and thermal Free Energies -1061.453333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 2.2437 -0.7040 2.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4798 -130.8659 -152.2249 -9.7595 2.6868 8.8580

Report data Creative Commons License
This HTML file Creative Commons License