GENERAL INFO

Title: 000028738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 5
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: -1338.94778876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6730 1.6988 -2.2438 5.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1771 -154.8301 -172.1398 4.3649 15.1240 3.3902

JOB |

Energies

Energy Value Units
SCF Done: -1338.94770375 Eh
Zero-point correction 0.463742 Eh
Thermal correction to Energy 0.493325 Eh
Thermal correction to Enthalpy 0.494269 Eh
Thermal correction to Gibbs Free Energy 0.400463 Eh
Sum of electronic and zero-point Energies -1338.483962 Eh
Sum of electronic and thermal Energies -1338.454378 Eh
Sum of electronic and thermal Enthalpies -1338.453434 Eh
Sum of electronic and thermal Free Energies -1338.547241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7370 1.2006 2.4249 5.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1303 -154.6625 -173.9293 -7.6199 11.9773 2.0828

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