GENERAL INFO

Title: OCH3_C4_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251229
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NOPd
Calculation type: Geometry optimization Minimum
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: -1605.72312281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7161 1.5129 -0.2025 4.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5455 -135.8507 -121.5331 3.6033 -6.3150 4.4654

JOB |

Energies

Energy Value Units
SCF Done: -1605.72312281 Eh
Zero-point correction 0.261874 Eh
Thermal correction to Energy 0.283328 Eh
Thermal correction to Enthalpy 0.284272 Eh
Thermal correction to Gibbs Free Energy 0.205040 Eh
Sum of electronic and zero-point Energies -1605.461249 Eh
Sum of electronic and thermal Energies -1605.439795 Eh
Sum of electronic and thermal Enthalpies -1605.438851 Eh
Sum of electronic and thermal Free Energies -1605.518083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7161 1.5129 -0.2025 4.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5455 -135.8507 -121.5331 3.6033 -6.3151 4.4654

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