GENERAL INFO

Title: OCH3_C2_3_5_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251055
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: -1605.71362789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6928 2.3937 2.8047 5.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9355 -122.1968 -119.9149 -29.0380 -1.6733 6.4628

JOB |

Energies

Energy Value Units
SCF Done: -1605.71362789 Eh
Zero-point correction 0.261111 Eh
Thermal correction to Energy 0.282878 Eh
Thermal correction to Enthalpy 0.283822 Eh
Thermal correction to Gibbs Free Energy 0.204637 Eh
Sum of electronic and zero-point Energies -1605.452517 Eh
Sum of electronic and thermal Energies -1605.430750 Eh
Sum of electronic and thermal Enthalpies -1605.429806 Eh
Sum of electronic and thermal Free Energies -1605.508991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6928 2.3937 2.8047 5.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9355 -122.1968 -119.9149 -29.0380 -1.6733 6.4628

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