GENERAL INFO

Title: 000217854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131311
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: -1414.17869090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1671 -0.8318 -0.6844 3.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9851 -156.5433 -177.1387 6.8880 19.6883 -14.2527

JOB |

Energies

Energy Value Units
SCF Done: -1414.17868342 Eh
Zero-point correction 0.468611 Eh
Thermal correction to Energy 0.499845 Eh
Thermal correction to Enthalpy 0.500789 Eh
Thermal correction to Gibbs Free Energy 0.401972 Eh
Sum of electronic and zero-point Energies -1413.710073 Eh
Sum of electronic and thermal Energies -1413.678838 Eh
Sum of electronic and thermal Enthalpies -1413.677894 Eh
Sum of electronic and thermal Free Energies -1413.776712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1568 -0.5693 0.9520 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3126 -151.2730 -183.6750 -2.1602 20.2067 7.5665

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