GENERAL INFO

Title: 000280684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176457
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: -1295.29730594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6060 -1.3520 4.0041 4.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7799 -137.6387 -142.8942 1.6875 -9.6996 -9.3967

JOB |

Energies

Energy Value Units
SCF Done: -1295.29737495 Eh
Zero-point correction 0.365042 Eh
Thermal correction to Energy 0.390842 Eh
Thermal correction to Enthalpy 0.391786 Eh
Thermal correction to Gibbs Free Energy 0.301547 Eh
Sum of electronic and zero-point Energies -1294.932333 Eh
Sum of electronic and thermal Energies -1294.906533 Eh
Sum of electronic and thermal Enthalpies -1294.905589 Eh
Sum of electronic and thermal Free Energies -1294.995828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6565 -2.4556 3.9842 4.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8179 -146.5972 -142.9398 13.9048 -12.5272 -3.4765

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