GENERAL INFO

Title: 000272158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171541
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: -1295.16224493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7991 9.9251 0.3455 10.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9083 -166.9923 -154.5205 -32.6004 7.9391 -2.3285

JOB |

Energies

Energy Value Units
SCF Done: -1295.16219336 Eh
Zero-point correction 0.364390 Eh
Thermal correction to Energy 0.389398 Eh
Thermal correction to Enthalpy 0.390343 Eh
Thermal correction to Gibbs Free Energy 0.301564 Eh
Sum of electronic and zero-point Energies -1294.797803 Eh
Sum of electronic and thermal Energies -1294.772795 Eh
Sum of electronic and thermal Enthalpies -1294.771851 Eh
Sum of electronic and thermal Free Energies -1294.860629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1403 10.5990 0.8236 10.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3575 -187.1144 -153.9216 -20.7585 8.2405 -2.2605

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