GENERAL INFO

Title: 000267143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165397
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: -1294.10646388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9381 1.6194 -6.9220 7.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8832 -161.9038 -157.0884 -7.7412 12.8951 8.9506

JOB |

Energies

Energy Value Units
SCF Done: -1294.10642744 Eh
Zero-point correction 0.342035 Eh
Thermal correction to Energy 0.367235 Eh
Thermal correction to Enthalpy 0.368179 Eh
Thermal correction to Gibbs Free Energy 0.281628 Eh
Sum of electronic and zero-point Energies -1293.764392 Eh
Sum of electronic and thermal Energies -1293.739192 Eh
Sum of electronic and thermal Enthalpies -1293.738248 Eh
Sum of electronic and thermal Free Energies -1293.824799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2896 -4.6862 4.3362 7.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1499 -160.3684 -149.9017 15.2310 -4.7721 -2.2831

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