GENERAL INFO

Title: 000251575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O4
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: -1262.69779179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4667 -2.5116 -3.0281 3.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4789 -144.4478 -168.0106 -5.7134 12.1095 -4.8089

JOB |

Energies

Energy Value Units
SCF Done: -1262.69783851 Eh
Zero-point correction 0.442941 Eh
Thermal correction to Energy 0.468467 Eh
Thermal correction to Enthalpy 0.469411 Eh
Thermal correction to Gibbs Free Energy 0.387382 Eh
Sum of electronic and zero-point Energies -1262.254898 Eh
Sum of electronic and thermal Energies -1262.229372 Eh
Sum of electronic and thermal Enthalpies -1262.228428 Eh
Sum of electronic and thermal Free Energies -1262.310457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5055 -2.3895 3.1193 3.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1773 -144.5206 -168.5404 7.0255 11.7102 3.9290

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