GENERAL INFO

Title: 000254054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N
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: -791.455972075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2207 -0.9949 -0.1407 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8780 -105.4355 -125.8880 -0.1468 -0.3201 -2.0060

JOB |

Energies

Energy Value Units
SCF Done: -791.455927465 Eh
Zero-point correction 0.364430 Eh
Thermal correction to Energy 0.384906 Eh
Thermal correction to Enthalpy 0.385850 Eh
Thermal correction to Gibbs Free Energy 0.313368 Eh
Sum of electronic and zero-point Energies -791.091497 Eh
Sum of electronic and thermal Energies -791.071022 Eh
Sum of electronic and thermal Enthalpies -791.070078 Eh
Sum of electronic and thermal Free Energies -791.142559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3538 0.7880 -0.2162 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9415 -105.4466 -126.0865 -0.5102 0.1213 0.2076

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