GENERAL INFO

Title: CH3_C4_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251342
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPd
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: -1530.63949100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4879 -0.9971 -1.0730 4.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9444 -132.0299 -115.5254 7.3772 2.5763 1.3587

JOB |

Energies

Energy Value Units
SCF Done: -1530.63949100 Eh
Zero-point correction 0.256335 Eh
Thermal correction to Energy 0.276824 Eh
Thermal correction to Enthalpy 0.277768 Eh
Thermal correction to Gibbs Free Energy 0.202737 Eh
Sum of electronic and zero-point Energies -1530.383156 Eh
Sum of electronic and thermal Energies -1530.362667 Eh
Sum of electronic and thermal Enthalpies -1530.361723 Eh
Sum of electronic and thermal Free Energies -1530.436754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4879 -0.9971 -1.0729 4.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9444 -132.0299 -115.5254 7.3772 2.5763 1.3587

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