GENERAL INFO

Title: 000272071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N
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: -752.225555349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0854 0.5186 -0.3954 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3036 -105.6828 -117.7392 -0.7823 3.9284 4.7858

JOB |

Energies

Energy Value Units
SCF Done: -752.225570697 Eh
Zero-point correction 0.340294 Eh
Thermal correction to Energy 0.357872 Eh
Thermal correction to Enthalpy 0.358817 Eh
Thermal correction to Gibbs Free Energy 0.293156 Eh
Sum of electronic and zero-point Energies -751.885277 Eh
Sum of electronic and thermal Energies -751.867698 Eh
Sum of electronic and thermal Enthalpies -751.866754 Eh
Sum of electronic and thermal Free Energies -751.932415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0897 0.3909 0.4925 3.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2845 -104.4975 -118.9131 -0.2851 4.0206 -2.7133

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