GENERAL INFO

Title: /Mechanism HA1+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479628
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C19H13ClN
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1246.56535377 Eh
Zero-point correction 0.269287 Eh
Thermal correction to Energy 0.284714 Eh
Thermal correction to Enthalpy 0.285658 Eh
Thermal correction to Gibbs Free Energy 0.225592 Eh
Sum of electronic and zero-point Energies -1246.296067 Eh
Sum of electronic and thermal Energies -1246.280640 Eh
Sum of electronic and thermal Enthalpies -1246.279696 Eh
Sum of electronic and thermal Free Energies -1246.339762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0924 -0.2097 -1.8067 5.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0494 -84.0708 -124.7993 -1.7203 -4.7478 -0.9846

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