GENERAL INFO

Title: 000293697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.334142902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8775 6.1880 0.7676 7.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2782 -128.1132 -124.6729 1.8518 6.2378 3.0246

JOB |

Energies

Energy Value Units
SCF Done: -901.334140021 Eh
Zero-point correction 0.329294 Eh
Thermal correction to Energy 0.346955 Eh
Thermal correction to Enthalpy 0.347899 Eh
Thermal correction to Gibbs Free Energy 0.283994 Eh
Sum of electronic and zero-point Energies -901.004846 Eh
Sum of electronic and thermal Energies -900.987185 Eh
Sum of electronic and thermal Enthalpies -900.986241 Eh
Sum of electronic and thermal Free Energies -901.050146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9297 -6.1683 0.6517 7.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9554 -128.3424 -124.8331 1.2079 -6.0116 -3.1422

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