GENERAL INFO

Title: 000238372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.274403221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9463 0.6550 0.5801 3.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8292 -111.7200 -114.2434 -2.3604 1.8325 4.2831

JOB |

Energies

Energy Value Units
SCF Done: -863.274347882 Eh
Zero-point correction 0.319550 Eh
Thermal correction to Energy 0.338489 Eh
Thermal correction to Enthalpy 0.339433 Eh
Thermal correction to Gibbs Free Energy 0.268478 Eh
Sum of electronic and zero-point Energies -862.954798 Eh
Sum of electronic and thermal Energies -862.935859 Eh
Sum of electronic and thermal Enthalpies -862.934915 Eh
Sum of electronic and thermal Free Energies -863.005870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7671 1.2693 -0.4237 3.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5044 -110.4358 -114.3392 3.8496 3.2746 -3.4119

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