GENERAL INFO

Title: 000257446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.619069086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2792 -1.5264 0.4570 1.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5708 -121.0118 -123.9159 -0.8935 1.3649 -2.2348

JOB |

Energies

Energy Value Units
SCF Done: -866.619071454 Eh
Zero-point correction 0.370796 Eh
Thermal correction to Energy 0.390912 Eh
Thermal correction to Enthalpy 0.391856 Eh
Thermal correction to Gibbs Free Energy 0.320894 Eh
Sum of electronic and zero-point Energies -866.248275 Eh
Sum of electronic and thermal Energies -866.228160 Eh
Sum of electronic and thermal Enthalpies -866.227216 Eh
Sum of electronic and thermal Free Energies -866.298177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 -1.0397 -1.1980 1.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5570 -123.7785 -121.6870 -0.0920 1.4482 2.0437

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