GENERAL INFO

Title: 000282111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191582
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: -1295.16874335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7244 3.8367 0.0842 6.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7450 -159.4163 -143.4908 -13.6246 0.9998 -2.4427

JOB |

Energies

Energy Value Units
SCF Done: -1295.16875482 Eh
Zero-point correction 0.361484 Eh
Thermal correction to Energy 0.388298 Eh
Thermal correction to Enthalpy 0.389242 Eh
Thermal correction to Gibbs Free Energy 0.300121 Eh
Sum of electronic and zero-point Energies -1294.807271 Eh
Sum of electronic and thermal Energies -1294.780457 Eh
Sum of electronic and thermal Enthalpies -1294.779512 Eh
Sum of electronic and thermal Free Energies -1294.868633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8776 -5.9964 -0.5692 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5430 -170.7254 -143.3509 7.7285 -1.4743 -3.0850

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