GENERAL INFO

Title: OCH3_C4_33_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251236
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: -1605.69805556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7850 4.3302 0.2861 6.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5756 -129.5535 -120.9631 -4.5095 8.5540 6.5852

JOB |

Energies

Energy Value Units
SCF Done: -1605.69805556 Eh
Zero-point correction 0.263240 Eh
Thermal correction to Energy 0.283908 Eh
Thermal correction to Enthalpy 0.284853 Eh
Thermal correction to Gibbs Free Energy 0.209745 Eh
Sum of electronic and zero-point Energies -1605.434816 Eh
Sum of electronic and thermal Energies -1605.414147 Eh
Sum of electronic and thermal Enthalpies -1605.413203 Eh
Sum of electronic and thermal Free Energies -1605.488311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7850 4.3302 0.2860 6.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5756 -129.5535 -120.9632 -4.5095 8.5540 6.5852

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