GENERAL INFO

Title: 000281025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176143
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: -863.269304794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0194 -2.1990 -0.6686 3.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3565 -141.1931 -108.6334 2.5792 -2.4166 -6.4131

JOB |

Energies

Energy Value Units
SCF Done: -863.269278064 Eh
Zero-point correction 0.319025 Eh
Thermal correction to Energy 0.338052 Eh
Thermal correction to Enthalpy 0.338996 Eh
Thermal correction to Gibbs Free Energy 0.270803 Eh
Sum of electronic and zero-point Energies -862.950253 Eh
Sum of electronic and thermal Energies -862.931226 Eh
Sum of electronic and thermal Enthalpies -862.930282 Eh
Sum of electronic and thermal Free Energies -862.998475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0840 -2.1654 0.4465 3.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0506 -142.4170 -107.6543 -0.7891 -2.5220 1.0436

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