GENERAL INFO

Title: 000278769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175779
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: -921.921304485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 -0.8305 -0.2011 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0380 -123.3412 -133.4995 10.9040 -4.9742 0.8024

JOB |

Energies

Energy Value Units
SCF Done: -921.921352450 Eh
Zero-point correction 0.393848 Eh
Thermal correction to Energy 0.412073 Eh
Thermal correction to Enthalpy 0.413017 Eh
Thermal correction to Gibbs Free Energy 0.348611 Eh
Sum of electronic and zero-point Energies -921.527505 Eh
Sum of electronic and thermal Energies -921.509280 Eh
Sum of electronic and thermal Enthalpies -921.508336 Eh
Sum of electronic and thermal Free Energies -921.572741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0144 0.8380 0.2166 1.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6414 -123.1569 -133.5526 -10.5245 5.0290 0.9308

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