GENERAL INFO

Title: 000176870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1315.47439375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7014 -5.0736 -0.7944 7.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4121 -151.5632 -175.5785 -0.6090 -5.7697 10.4744

JOB |

Energies

Energy Value Units
SCF Done: -1315.47440625 Eh
Zero-point correction 0.407490 Eh
Thermal correction to Energy 0.435964 Eh
Thermal correction to Enthalpy 0.436908 Eh
Thermal correction to Gibbs Free Energy 0.343965 Eh
Sum of electronic and zero-point Energies -1315.066917 Eh
Sum of electronic and thermal Energies -1315.038442 Eh
Sum of electronic and thermal Enthalpies -1315.037498 Eh
Sum of electronic and thermal Free Energies -1315.130441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7891 5.0027 0.5814 7.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9901 -151.2790 -176.4621 3.2501 4.3283 10.1693

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