GENERAL INFO

Title: 000282396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191299
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: -901.282287168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6505 -0.1146 2.0786 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9307 -117.5932 -119.3587 5.5645 -0.9590 2.7030

JOB |

Energies

Energy Value Units
SCF Done: -901.282285760 Eh
Zero-point correction 0.324800 Eh
Thermal correction to Energy 0.344126 Eh
Thermal correction to Enthalpy 0.345070 Eh
Thermal correction to Gibbs Free Energy 0.273516 Eh
Sum of electronic and zero-point Energies -900.957486 Eh
Sum of electronic and thermal Energies -900.938160 Eh
Sum of electronic and thermal Enthalpies -900.937215 Eh
Sum of electronic and thermal Free Energies -901.008770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4727 0.3043 -2.1081 2.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7893 -118.4542 -118.7882 -5.6341 0.7862 2.1118

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