GENERAL INFO

Title: 000103113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 4 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1370.17477309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.1521 0.9822 -4.5454 27.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
105.1455 -171.4747 -164.4643 -6.4237 27.0795 -0.7530

JOB |

Energies

Energy Value Units
SCF Done: -1370.17477883 Eh
Zero-point correction 0.423104 Eh
Thermal correction to Energy 0.449088 Eh
Thermal correction to Enthalpy 0.450032 Eh
Thermal correction to Gibbs Free Energy 0.367035 Eh
Sum of electronic and zero-point Energies -1369.751675 Eh
Sum of electronic and thermal Energies -1369.725691 Eh
Sum of electronic and thermal Enthalpies -1369.724747 Eh
Sum of electronic and thermal Free Energies -1369.807744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.8662 -1.9760 3.2404 26.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
90.9505 -170.6692 -166.7712 9.2052 -16.5005 -2.0738

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