GENERAL INFO

Title: 000212610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125304
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: -942.918199057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5725 -0.4046 -0.8725 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4173 -123.6881 -129.4466 -0.6692 2.3269 -4.3984

JOB |

Energies

Energy Value Units
SCF Done: -942.918204909 Eh
Zero-point correction 0.396161 Eh
Thermal correction to Energy 0.418619 Eh
Thermal correction to Enthalpy 0.419564 Eh
Thermal correction to Gibbs Free Energy 0.340827 Eh
Sum of electronic and zero-point Energies -942.522044 Eh
Sum of electronic and thermal Energies -942.499585 Eh
Sum of electronic and thermal Enthalpies -942.498641 Eh
Sum of electronic and thermal Free Energies -942.577378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6397 -0.0444 0.6598 3.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5940 -122.2637 -130.6795 0.9328 2.8533 2.8643

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