GENERAL INFO

Title: 000298047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -943.011623980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5496 1.6783 -1.5115 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4933 -131.0768 -134.0786 0.4178 1.7190 -4.5518

JOB |

Energies

Energy Value Units
SCF Done: -943.011542385 Eh
Zero-point correction 0.397399 Eh
Thermal correction to Energy 0.419228 Eh
Thermal correction to Enthalpy 0.420173 Eh
Thermal correction to Gibbs Free Energy 0.344353 Eh
Sum of electronic and zero-point Energies -942.614144 Eh
Sum of electronic and thermal Energies -942.592314 Eh
Sum of electronic and thermal Enthalpies -942.591370 Eh
Sum of electronic and thermal Free Energies -942.667189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5072 1.7026 1.4994 2.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7288 -131.2103 -134.2154 0.7149 -0.2853 4.5215

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