GENERAL INFO

Title: 000045406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28219
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: -827.126803633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1846 -0.4621 0.8460 1.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6763 -118.9817 -114.3960 1.3190 0.7013 0.0673

JOB |

Energies

Energy Value Units
SCF Done: -827.126787478 Eh
Zero-point correction 0.329925 Eh
Thermal correction to Energy 0.347789 Eh
Thermal correction to Enthalpy 0.348733 Eh
Thermal correction to Gibbs Free Energy 0.282563 Eh
Sum of electronic and zero-point Energies -826.796863 Eh
Sum of electronic and thermal Energies -826.778998 Eh
Sum of electronic and thermal Enthalpies -826.778054 Eh
Sum of electronic and thermal Free Energies -826.844225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6867 -1.0359 0.8883 1.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5102 -119.1853 -114.4303 -0.9441 0.5034 -0.3833

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