GENERAL INFO

Title: 000257623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O6
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: -1414.04683198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2515 -1.7638 0.6638 3.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9217 -166.0118 -152.4733 9.9737 20.5900 -0.2895

JOB |

Energies

Energy Value Units
SCF Done: -1414.04671957 Eh
Zero-point correction 0.463586 Eh
Thermal correction to Energy 0.496273 Eh
Thermal correction to Enthalpy 0.497217 Eh
Thermal correction to Gibbs Free Energy 0.397201 Eh
Sum of electronic and zero-point Energies -1413.583134 Eh
Sum of electronic and thermal Energies -1413.550447 Eh
Sum of electronic and thermal Enthalpies -1413.549503 Eh
Sum of electronic and thermal Free Energies -1413.649518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2482 1.7824 0.6290 3.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5018 -165.9690 -170.6294 -9.3675 -21.8891 -4.1946

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