GENERAL INFO

Title: 000273404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO6
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: -1201.89273642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4845 2.9296 -3.2357 7.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3047 -157.6254 -141.6957 4.6295 -6.6343 -0.4730

JOB |

Energies

Energy Value Units
SCF Done: -1201.89265069 Eh
Zero-point correction 0.339861 Eh
Thermal correction to Energy 0.364174 Eh
Thermal correction to Enthalpy 0.365118 Eh
Thermal correction to Gibbs Free Energy 0.283281 Eh
Sum of electronic and zero-point Energies -1201.552789 Eh
Sum of electronic and thermal Energies -1201.528477 Eh
Sum of electronic and thermal Enthalpies -1201.527533 Eh
Sum of electronic and thermal Free Energies -1201.609369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0561 2.9377 3.8656 7.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6979 -158.0984 -143.0934 -1.0869 -7.4345 -4.5095

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