GENERAL INFO

Title: 000183429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 6
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: -1520.05699299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9020 0.3410 -2.6940 4.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5604 -137.6128 -196.8183 -13.9105 7.7956 -7.0065

JOB |

Energies

Energy Value Units
SCF Done: -1520.05696286 Eh
Zero-point correction 0.414700 Eh
Thermal correction to Energy 0.444762 Eh
Thermal correction to Enthalpy 0.445706 Eh
Thermal correction to Gibbs Free Energy 0.352922 Eh
Sum of electronic and zero-point Energies -1519.642263 Eh
Sum of electronic and thermal Energies -1519.612201 Eh
Sum of electronic and thermal Enthalpies -1519.611257 Eh
Sum of electronic and thermal Free Energies -1519.704041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9979 0.1355 -2.5694 4.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9871 -144.6391 -197.9598 -22.2593 -5.0470 -2.4344

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