GENERAL INFO

Title: 000121872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 6
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: -1413.03074803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4173 1.1162 -4.2460 5.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1022 -172.3116 -164.4844 4.4869 3.9011 -11.6267

JOB |

Energies

Energy Value Units
SCF Done: -1413.03076397 Eh
Zero-point correction 0.447921 Eh
Thermal correction to Energy 0.477495 Eh
Thermal correction to Enthalpy 0.478439 Eh
Thermal correction to Gibbs Free Energy 0.382369 Eh
Sum of electronic and zero-point Energies -1412.582843 Eh
Sum of electronic and thermal Energies -1412.553269 Eh
Sum of electronic and thermal Enthalpies -1412.552325 Eh
Sum of electronic and thermal Free Energies -1412.648395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5238 1.6408 4.0075 5.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7951 -169.5190 -167.5260 -4.0644 4.6137 11.7588

Report data Creative Commons License
This HTML file Creative Commons License