GENERAL INFO

Title: OCH3_C4_3_3_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251000
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: -1605.71857374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6441 0.7260 -1.1704 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1565 -129.8674 -123.7066 -0.9071 12.2631 9.4855

JOB |

Energies

Energy Value Units
SCF Done: -1605.71857374 Eh
Zero-point correction 0.261337 Eh
Thermal correction to Energy 0.282839 Eh
Thermal correction to Enthalpy 0.283783 Eh
Thermal correction to Gibbs Free Energy 0.205547 Eh
Sum of electronic and zero-point Energies -1605.457236 Eh
Sum of electronic and thermal Energies -1605.435735 Eh
Sum of electronic and thermal Enthalpies -1605.434791 Eh
Sum of electronic and thermal Free Energies -1605.513027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6441 0.7260 -1.1704 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1565 -129.8674 -123.7066 -0.9071 12.2631 9.4855

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