GENERAL INFO

Title: 000285813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.073904245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2536 1.3243 -0.2578 1.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2736 -120.2072 -128.9913 -10.9524 -2.9423 -0.4333

JOB |

Energies

Energy Value Units
SCF Done: -900.073899179 Eh
Zero-point correction 0.299079 Eh
Thermal correction to Energy 0.318929 Eh
Thermal correction to Enthalpy 0.319873 Eh
Thermal correction to Gibbs Free Energy 0.246900 Eh
Sum of electronic and zero-point Energies -899.774820 Eh
Sum of electronic and thermal Energies -899.754970 Eh
Sum of electronic and thermal Enthalpies -899.754026 Eh
Sum of electronic and thermal Free Energies -899.826999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 -1.2798 0.4087 1.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9980 -119.7334 -128.4863 12.1176 2.1439 -1.6533

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