GENERAL INFO

Title: OCH3_C2_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251372
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: -1605.71734159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0327 1.3529 -2.2158 3.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0483 -132.6559 -120.8781 0.0485 -11.4070 -4.5415

JOB |

Energies

Energy Value Units
SCF Done: -1605.71734159 Eh
Zero-point correction 0.261317 Eh
Thermal correction to Energy 0.282919 Eh
Thermal correction to Enthalpy 0.283863 Eh
Thermal correction to Gibbs Free Energy 0.205689 Eh
Sum of electronic and zero-point Energies -1605.456025 Eh
Sum of electronic and thermal Energies -1605.434423 Eh
Sum of electronic and thermal Enthalpies -1605.433479 Eh
Sum of electronic and thermal Free Energies -1605.511652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0327 1.3529 -2.2158 3.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0483 -132.6558 -120.8781 0.0485 -11.4070 -4.5415

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