GENERAL INFO

Title: 000243985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.764289608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2922 -1.5860 -3.9162 4.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1131 -134.6700 -134.4332 3.6957 8.8675 0.0405

JOB |

Energies

Energy Value Units
SCF Done: -941.764305712 Eh
Zero-point correction 0.374496 Eh
Thermal correction to Energy 0.396548 Eh
Thermal correction to Enthalpy 0.397492 Eh
Thermal correction to Gibbs Free Energy 0.319780 Eh
Sum of electronic and zero-point Energies -941.389810 Eh
Sum of electronic and thermal Energies -941.367758 Eh
Sum of electronic and thermal Enthalpies -941.366814 Eh
Sum of electronic and thermal Free Energies -941.444526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4210 0.3152 -4.2022 4.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9913 -134.3514 -129.8417 -2.7283 10.5996 -1.2954

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