GENERAL INFO

Title: /Mechanism 1-H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479631
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C20H20N
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: -828.638998137 Eh
Zero-point correction 0.353264 Eh
Thermal correction to Energy 0.370443 Eh
Thermal correction to Enthalpy 0.371387 Eh
Thermal correction to Gibbs Free Energy 0.306579 Eh
Sum of electronic and zero-point Energies -828.285734 Eh
Sum of electronic and thermal Energies -828.268556 Eh
Sum of electronic and thermal Enthalpies -828.267611 Eh
Sum of electronic and thermal Free Energies -828.332419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7070 -3.6958 0.7340 4.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5576 -111.6350 -106.2868 -1.4281 0.5872 7.1192

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