GENERAL INFO

Title: 000041927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1
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: -827.108154108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2573 -1.1905 0.5916 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4836 -110.8744 -123.9430 4.4845 3.0643 2.9924

JOB |

Energies

Energy Value Units
SCF Done: -827.108141754 Eh
Zero-point correction 0.327977 Eh
Thermal correction to Energy 0.346634 Eh
Thermal correction to Enthalpy 0.347578 Eh
Thermal correction to Gibbs Free Energy 0.280648 Eh
Sum of electronic and zero-point Energies -826.780165 Eh
Sum of electronic and thermal Energies -826.761508 Eh
Sum of electronic and thermal Enthalpies -826.760564 Eh
Sum of electronic and thermal Free Energies -826.827494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3573 -0.7180 0.6217 4.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1867 -111.7057 -123.9791 2.5584 3.3286 2.7014

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