GENERAL INFO

Title: 000206100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO3
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: -1014.50421706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3204 2.8179 -1.0779 3.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3987 -135.7699 -137.7096 13.4567 0.2709 -3.6531

JOB |

Energies

Energy Value Units
SCF Done: -1014.50418675 Eh
Zero-point correction 0.336949 Eh
Thermal correction to Energy 0.356894 Eh
Thermal correction to Enthalpy 0.357839 Eh
Thermal correction to Gibbs Free Energy 0.287434 Eh
Sum of electronic and zero-point Energies -1014.167238 Eh
Sum of electronic and thermal Energies -1014.147292 Eh
Sum of electronic and thermal Enthalpies -1014.146348 Eh
Sum of electronic and thermal Free Energies -1014.216753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4118 -2.7395 1.0797 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6626 -135.6010 -137.4931 -14.2878 1.3607 -4.1128

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