GENERAL INFO

Title: 000243908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2
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: -849.111700833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6248 -0.1330 0.9529 1.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6044 -126.4763 -128.2746 -1.2175 -5.2618 -3.3397

JOB |

Energies

Energy Value Units
SCF Done: -849.111626953 Eh
Zero-point correction 0.430375 Eh
Thermal correction to Energy 0.450777 Eh
Thermal correction to Enthalpy 0.451721 Eh
Thermal correction to Gibbs Free Energy 0.378165 Eh
Sum of electronic and zero-point Energies -848.681252 Eh
Sum of electronic and thermal Energies -848.660850 Eh
Sum of electronic and thermal Enthalpies -848.659906 Eh
Sum of electronic and thermal Free Energies -848.733462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5769 -0.2030 1.0186 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7137 -126.4139 -128.8327 -1.1425 -5.5130 -3.1045

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