GENERAL INFO

Title: ts-to-aniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256523
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H9Cl2MoNO3
Calculation type: Single point Structure
Method(s): UB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1502.31834580 Eh
Zero-point correction 0.150032 Eh
Thermal correction to Energy 0.166128 Eh
Thermal correction to Enthalpy 0.167072 Eh
Thermal correction to Gibbs Free Energy 0.103665 Eh
Sum of electronic and zero-point Energies -1502.168314 Eh
Sum of electronic and thermal Energies -1502.152218 Eh
Sum of electronic and thermal Enthalpies -1502.151274 Eh
Sum of electronic and thermal Free Energies -1502.214681 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.31834580 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3381 0.9064 -4.0468 4.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0917 -110.4979 -101.2323 -10.2772 9.1435 -8.5343

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