GENERAL INFO

Title: 000133411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 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: -1448.44112885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 6.1022 -1.4842 6.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5219 -171.4973 -184.7455 35.8192 23.9631 -4.5307

JOB |

Energies

Energy Value Units
SCF Done: -1448.44112945 Eh
Zero-point correction 0.477020 Eh
Thermal correction to Energy 0.507943 Eh
Thermal correction to Enthalpy 0.508887 Eh
Thermal correction to Gibbs Free Energy 0.410420 Eh
Sum of electronic and zero-point Energies -1447.964109 Eh
Sum of electronic and thermal Energies -1447.933187 Eh
Sum of electronic and thermal Enthalpies -1447.932242 Eh
Sum of electronic and thermal Free Energies -1448.030709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -6.1036 -1.4810 6.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9550 -174.4323 -185.0389 35.8564 -24.0059 4.5020

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