GENERAL INFO

Title: 000273556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170484
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: -1262.73303912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5221 -1.1086 0.5309 2.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1300 -166.0278 -160.2165 -7.0994 -2.7295 -6.0899

JOB |

Energies

Energy Value Units
SCF Done: -1262.73310163 Eh
Zero-point correction 0.445877 Eh
Thermal correction to Energy 0.469547 Eh
Thermal correction to Enthalpy 0.470491 Eh
Thermal correction to Gibbs Free Energy 0.394645 Eh
Sum of electronic and zero-point Energies -1262.287225 Eh
Sum of electronic and thermal Energies -1262.263555 Eh
Sum of electronic and thermal Enthalpies -1262.262610 Eh
Sum of electronic and thermal Free Energies -1262.338456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4604 -1.2485 0.5093 2.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3859 -166.9031 -160.3449 -6.6904 -2.3790 -6.2497

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