GENERAL INFO

Title: 000005986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 3
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: -1228.00347689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6408 0.9181 0.9540 2.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3848 -161.6912 -154.4683 -1.4688 -3.2357 -6.8364

JOB |

Energies

Energy Value Units
SCF Done: -1228.00347106 Eh
Zero-point correction 0.485234 Eh
Thermal correction to Energy 0.512165 Eh
Thermal correction to Enthalpy 0.513109 Eh
Thermal correction to Gibbs Free Energy 0.425622 Eh
Sum of electronic and zero-point Energies -1227.518237 Eh
Sum of electronic and thermal Energies -1227.491306 Eh
Sum of electronic and thermal Enthalpies -1227.490362 Eh
Sum of electronic and thermal Free Energies -1227.577849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6448 0.6518 1.1486 2.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4992 -156.6377 -159.6727 0.9915 -4.3954 -7.2623

Report data Creative Commons License
This HTML file Creative Commons License