GENERAL INFO

Title: 000238478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O
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: -921.894526743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3486 3.7702 -1.2105 4.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3658 -119.4408 -137.6839 1.9875 -8.7351 9.6698

JOB |

Energies

Energy Value Units
SCF Done: -921.894566696 Eh
Zero-point correction 0.385823 Eh
Thermal correction to Energy 0.407873 Eh
Thermal correction to Enthalpy 0.408817 Eh
Thermal correction to Gibbs Free Energy 0.328252 Eh
Sum of electronic and zero-point Energies -921.508744 Eh
Sum of electronic and thermal Energies -921.486694 Eh
Sum of electronic and thermal Enthalpies -921.485750 Eh
Sum of electronic and thermal Free Energies -921.566314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1071 -3.8572 1.3711 4.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5687 -118.4270 -138.6735 -1.6796 7.9244 9.5902

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