GENERAL INFO

Title: 000291618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O6
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: -1294.00044335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0980 3.1300 0.1573 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4003 -157.9468 -154.3004 -2.0790 -8.0336 0.8563

JOB |

Energies

Energy Value Units
SCF Done: -1294.00036498 Eh
Zero-point correction 0.336224 Eh
Thermal correction to Energy 0.363048 Eh
Thermal correction to Enthalpy 0.363992 Eh
Thermal correction to Gibbs Free Energy 0.278233 Eh
Sum of electronic and zero-point Energies -1293.664141 Eh
Sum of electronic and thermal Energies -1293.637317 Eh
Sum of electronic and thermal Enthalpies -1293.636373 Eh
Sum of electronic and thermal Free Energies -1293.722132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4039 -3.1010 0.2292 3.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6791 -156.7979 -154.4763 -6.7462 7.7232 -1.3505

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