GENERAL INFO

Title: 000295539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O6
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: -1410.56913642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0026 0.0012 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1104 -175.2085 -183.3518 -3.4890 -1.7307 -0.5251

JOB |

Energies

Energy Value Units
SCF Done: -1410.56905294 Eh
Zero-point correction 0.401080 Eh
Thermal correction to Energy 0.430486 Eh
Thermal correction to Enthalpy 0.431430 Eh
Thermal correction to Gibbs Free Energy 0.337031 Eh
Sum of electronic and zero-point Energies -1410.167973 Eh
Sum of electronic and thermal Energies -1410.138567 Eh
Sum of electronic and thermal Enthalpies -1410.137623 Eh
Sum of electronic and thermal Free Energies -1410.232022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0029 0.0002 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6436 -174.1320 -181.8868 -17.2991 3.2344 -3.5996

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