GENERAL INFO

Title: 000002832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1244.39490437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6294 0.5534 0.3468 4.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5143 -151.5300 -145.6913 -1.5799 11.5753 -3.1885

JOB |

Energies

Energy Value Units
SCF Done: -1244.39478965 Eh
Zero-point correction 0.417919 Eh
Thermal correction to Energy 0.446072 Eh
Thermal correction to Enthalpy 0.447016 Eh
Thermal correction to Gibbs Free Energy 0.358549 Eh
Sum of electronic and zero-point Energies -1243.976871 Eh
Sum of electronic and thermal Energies -1243.948718 Eh
Sum of electronic and thermal Enthalpies -1243.947774 Eh
Sum of electronic and thermal Free Energies -1244.036241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6096 0.7809 -0.0396 4.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4876 -152.1630 -147.2409 -2.0756 13.1209 -2.1510

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