GENERAL INFO

Title: OCH3_C2-C6_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251227
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NO2Pd
Calculation type: Geometry optimization TS
Method(s): RMN15
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: -1719.98335072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4727 3.4880 1.9709 5.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0739 -134.9109 -138.1591 -11.7959 -8.7296 -5.5640

JOB |

Energies

Energy Value Units
SCF Done: -1719.98335072 Eh
Zero-point correction 0.294278 Eh
Thermal correction to Energy 0.317264 Eh
Thermal correction to Enthalpy 0.318208 Eh
Thermal correction to Gibbs Free Energy 0.238444 Eh
Sum of electronic and zero-point Energies -1719.689073 Eh
Sum of electronic and thermal Energies -1719.666087 Eh
Sum of electronic and thermal Enthalpies -1719.665143 Eh
Sum of electronic and thermal Free Energies -1719.744907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4727 3.4880 1.9709 5.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0739 -134.9109 -138.1591 -11.7959 -8.7296 -5.5640

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