GENERAL INFO

Title: 000283490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O5
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: -1218.94754537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5076 0.3577 -1.5049 8.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4286 -151.8044 -154.2433 -4.2710 6.9791 -8.5197

JOB |

Energies

Energy Value Units
SCF Done: -1218.94759763 Eh
Zero-point correction 0.338580 Eh
Thermal correction to Energy 0.360794 Eh
Thermal correction to Enthalpy 0.361738 Eh
Thermal correction to Gibbs Free Energy 0.282415 Eh
Sum of electronic and zero-point Energies -1218.609018 Eh
Sum of electronic and thermal Energies -1218.586803 Eh
Sum of electronic and thermal Enthalpies -1218.585859 Eh
Sum of electronic and thermal Free Energies -1218.665183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5322 -0.7855 -1.1697 8.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9497 -152.9268 -152.1650 -1.9453 6.1473 -9.4318

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