GENERAL INFO

Title: 000222607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO6
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: -1239.89998031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5016 -2.5732 4.5285 6.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4943 -143.2350 -157.8765 2.7771 13.0383 1.8911

JOB |

Energies

Energy Value Units
SCF Done: -1239.89995724 Eh
Zero-point correction 0.344722 Eh
Thermal correction to Energy 0.369551 Eh
Thermal correction to Enthalpy 0.370495 Eh
Thermal correction to Gibbs Free Energy 0.287364 Eh
Sum of electronic and zero-point Energies -1239.555235 Eh
Sum of electronic and thermal Energies -1239.530406 Eh
Sum of electronic and thermal Enthalpies -1239.529462 Eh
Sum of electronic and thermal Free Energies -1239.612593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8703 -2.5419 -4.2368 6.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6413 -143.7207 -160.5003 -3.3793 9.5387 -1.9652

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