GENERAL INFO

Title: 000282662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O6
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: -1295.19276061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1677 -1.4046 -0.2998 1.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2789 -141.5925 -160.9313 8.8108 14.7801 1.3976

JOB |

Energies

Energy Value Units
SCF Done: -1295.19266358 Eh
Zero-point correction 0.358127 Eh
Thermal correction to Energy 0.385914 Eh
Thermal correction to Enthalpy 0.386858 Eh
Thermal correction to Gibbs Free Energy 0.294486 Eh
Sum of electronic and zero-point Energies -1294.834537 Eh
Sum of electronic and thermal Energies -1294.806750 Eh
Sum of electronic and thermal Enthalpies -1294.805806 Eh
Sum of electronic and thermal Free Energies -1294.898177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0071 -1.0341 0.0815 1.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7733 -143.5367 -158.2579 13.7320 9.3553 -7.1754

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