GENERAL INFO

Title: 000047409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1337.73885280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8421 1.3369 3.7190 4.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1041 -184.4875 -171.2131 -19.8077 -6.7572 -16.1075

JOB |

Energies

Energy Value Units
SCF Done: -1337.73868248 Eh
Zero-point correction 0.442781 Eh
Thermal correction to Energy 0.470412 Eh
Thermal correction to Enthalpy 0.471356 Eh
Thermal correction to Gibbs Free Energy 0.380269 Eh
Sum of electronic and zero-point Energies -1337.295902 Eh
Sum of electronic and thermal Energies -1337.268270 Eh
Sum of electronic and thermal Enthalpies -1337.267326 Eh
Sum of electronic and thermal Free Energies -1337.358414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0521 -1.7059 3.4488 4.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8703 -186.8106 -166.6964 -21.4448 4.0818 13.0980

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