GENERAL INFO

Title: 000233606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O5
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: -1220.16254856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0390 4.1980 0.6277 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5438 -143.1824 -156.3188 29.7307 4.5500 0.0832

JOB |

Energies

Energy Value Units
SCF Done: -1220.16266106 Eh
Zero-point correction 0.358537 Eh
Thermal correction to Energy 0.384232 Eh
Thermal correction to Enthalpy 0.385176 Eh
Thermal correction to Gibbs Free Energy 0.297667 Eh
Sum of electronic and zero-point Energies -1219.804124 Eh
Sum of electronic and thermal Energies -1219.778429 Eh
Sum of electronic and thermal Enthalpies -1219.777485 Eh
Sum of electronic and thermal Free Energies -1219.864994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9810 4.2568 0.1250 4.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6752 -144.5330 -156.1170 29.8357 1.7287 -0.9097

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