GENERAL INFO

Title: 000199376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 1
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: -1000.36567391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5131 0.9269 0.7581 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8336 -142.7208 -136.1695 2.7592 0.0344 -1.6671

JOB |

Energies

Energy Value Units
SCF Done: -1000.36553296 Eh
Zero-point correction 0.444156 Eh
Thermal correction to Energy 0.467203 Eh
Thermal correction to Enthalpy 0.468147 Eh
Thermal correction to Gibbs Free Energy 0.390038 Eh
Sum of electronic and zero-point Energies -999.921377 Eh
Sum of electronic and thermal Energies -999.898330 Eh
Sum of electronic and thermal Enthalpies -999.897386 Eh
Sum of electronic and thermal Free Energies -999.975495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5132 1.0725 0.5318 1.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4047 -143.0635 -135.7698 2.8542 -0.4924 -0.0803

Report data Creative Commons License
This HTML file Creative Commons License