GENERAL INFO

Title: OCH3_C4_3_5_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251104
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: -1605.72360615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5739 -0.9519 -1.4497 4.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6896 -128.9265 -123.5313 9.8358 5.7013 -4.9782

JOB |

Energies

Energy Value Units
SCF Done: -1605.72360615 Eh
Zero-point correction 0.261972 Eh
Thermal correction to Energy 0.283160 Eh
Thermal correction to Enthalpy 0.284104 Eh
Thermal correction to Gibbs Free Energy 0.207769 Eh
Sum of electronic and zero-point Energies -1605.461634 Eh
Sum of electronic and thermal Energies -1605.440446 Eh
Sum of electronic and thermal Enthalpies -1605.439502 Eh
Sum of electronic and thermal Free Energies -1605.515838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5739 -0.9519 -1.4498 4.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6896 -128.9265 -123.5313 9.8358 5.7013 -4.9782

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