GENERAL INFO

Title: 000298048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188723
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: -943.011097743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6695 -1.3373 1.8153 2.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0841 -133.0222 -132.3104 4.2667 0.9670 -4.7992

JOB |

Energies

Energy Value Units
SCF Done: -943.011034409 Eh
Zero-point correction 0.397151 Eh
Thermal correction to Energy 0.419812 Eh
Thermal correction to Enthalpy 0.420756 Eh
Thermal correction to Gibbs Free Energy 0.341900 Eh
Sum of electronic and zero-point Energies -942.613883 Eh
Sum of electronic and thermal Energies -942.591222 Eh
Sum of electronic and thermal Enthalpies -942.590278 Eh
Sum of electronic and thermal Free Energies -942.669134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6813 -1.1620 1.9281 2.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4726 -133.8719 -131.4131 4.1370 1.2131 -4.6274

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