GENERAL INFO

Title: 000298044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188736
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: -943.011390810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7460 1.3318 1.7819 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0697 -132.7243 -132.1303 -3.8493 2.7929 4.3595

JOB |

Energies

Energy Value Units
SCF Done: -943.011367315 Eh
Zero-point correction 0.397853 Eh
Thermal correction to Energy 0.420592 Eh
Thermal correction to Enthalpy 0.421536 Eh
Thermal correction to Gibbs Free Energy 0.342148 Eh
Sum of electronic and zero-point Energies -942.613514 Eh
Sum of electronic and thermal Energies -942.590775 Eh
Sum of electronic and thermal Enthalpies -942.589831 Eh
Sum of electronic and thermal Free Energies -942.669220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6871 1.2629 1.8544 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6405 -134.1544 -131.7566 -1.8993 0.6058 4.4792

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