GENERAL INFO

Title: 000161564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1075.72541227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0497 -0.2792 -0.0827 1.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1807 -112.6314 -148.2514 2.9153 -2.8744 -1.9665

JOB |

Energies

Energy Value Units
SCF Done: -1075.72539911 Eh
Zero-point correction 0.446997 Eh
Thermal correction to Energy 0.471422 Eh
Thermal correction to Enthalpy 0.472366 Eh
Thermal correction to Gibbs Free Energy 0.392589 Eh
Sum of electronic and zero-point Energies -1075.278402 Eh
Sum of electronic and thermal Energies -1075.253977 Eh
Sum of electronic and thermal Enthalpies -1075.253033 Eh
Sum of electronic and thermal Free Energies -1075.332810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2549 -0.3055 -0.1368 1.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0965 -112.5125 -148.3528 3.5364 -1.5437 1.5141

Report data Creative Commons License
This HTML file Creative Commons License