GENERAL INFO

Title: 000245984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O4
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: -1261.50005827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1966 -2.2399 -2.5919 3.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7716 -155.8952 -158.4103 3.6113 -1.2469 -1.7430

JOB |

Energies

Energy Value Units
SCF Done: -1261.50007249 Eh
Zero-point correction 0.413328 Eh
Thermal correction to Energy 0.441505 Eh
Thermal correction to Enthalpy 0.442449 Eh
Thermal correction to Gibbs Free Energy 0.351675 Eh
Sum of electronic and zero-point Energies -1261.086745 Eh
Sum of electronic and thermal Energies -1261.058567 Eh
Sum of electronic and thermal Enthalpies -1261.057623 Eh
Sum of electronic and thermal Free Energies -1261.148397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 -3.0746 -1.8662 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0321 -154.8181 -157.2174 5.7852 -1.6911 -2.3906

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