GENERAL INFO

Title: 000268194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164600
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: -941.822590513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 2.2733 -0.2380 2.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3744 -126.7842 -135.5740 0.5072 0.3642 -0.5256

JOB |

Energies

Energy Value Units
SCF Done: -941.822537670 Eh
Zero-point correction 0.378581 Eh
Thermal correction to Energy 0.397946 Eh
Thermal correction to Enthalpy 0.398890 Eh
Thermal correction to Gibbs Free Energy 0.329923 Eh
Sum of electronic and zero-point Energies -941.443957 Eh
Sum of electronic and thermal Energies -941.424591 Eh
Sum of electronic and thermal Enthalpies -941.423647 Eh
Sum of electronic and thermal Free Energies -941.492615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 2.2549 0.2996 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8682 -126.9075 -135.5589 -1.2118 -0.5034 0.7311

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