GENERAL INFO

Title: 000273429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O7
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: -1486.97193179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0977 -0.5391 -2.6641 6.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5841 -171.5832 -186.3703 6.6332 -14.5367 -6.2677

JOB |

Energies

Energy Value Units
SCF Done: -1486.97181791 Eh
Zero-point correction 0.430084 Eh
Thermal correction to Energy 0.458766 Eh
Thermal correction to Enthalpy 0.459711 Eh
Thermal correction to Gibbs Free Energy 0.371791 Eh
Sum of electronic and zero-point Energies -1486.541734 Eh
Sum of electronic and thermal Energies -1486.513051 Eh
Sum of electronic and thermal Enthalpies -1486.512107 Eh
Sum of electronic and thermal Free Energies -1486.600027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1953 1.6550 1.8595 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1552 -174.2671 -187.3686 -1.3705 11.8559 -5.6765

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