GENERAL INFO

Title: 000147983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -903.228272823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3242 -0.2358 1.1849 1.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0507 -126.7549 -126.9788 -5.6897 6.6476 10.1880

JOB |

Energies

Energy Value Units
SCF Done: -903.228160253 Eh
Zero-point correction 0.340449 Eh
Thermal correction to Energy 0.359235 Eh
Thermal correction to Enthalpy 0.360179 Eh
Thermal correction to Gibbs Free Energy 0.290300 Eh
Sum of electronic and zero-point Energies -902.887711 Eh
Sum of electronic and thermal Energies -902.868925 Eh
Sum of electronic and thermal Enthalpies -902.867981 Eh
Sum of electronic and thermal Free Energies -902.937861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3686 -0.3011 1.1567 1.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8663 -119.5040 -135.3905 -2.1532 -6.9331 -7.3576

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