GENERAL INFO

Title: 000205531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.135701255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 4.5826 -0.7468 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6087 -115.6214 -116.1389 -0.6423 -5.8584 0.2115

JOB |

Energies

Energy Value Units
SCF Done: -861.135625144 Eh
Zero-point correction 0.292967 Eh
Thermal correction to Energy 0.309284 Eh
Thermal correction to Enthalpy 0.310228 Eh
Thermal correction to Gibbs Free Energy 0.248198 Eh
Sum of electronic and zero-point Energies -860.842658 Eh
Sum of electronic and thermal Energies -860.826341 Eh
Sum of electronic and thermal Enthalpies -860.825397 Eh
Sum of electronic and thermal Free Energies -860.887428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 0.1939 4.6365 4.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2631 -116.5759 -117.8777 4.4959 0.5804 0.1546

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