GENERAL INFO

Title: CH3_C4_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251313
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPd
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: -1530.63633657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5335 2.7739 -1.9012 4.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9078 -117.3695 -115.7933 -25.9602 4.5745 -4.7403

JOB |

Energies

Energy Value Units
SCF Done: -1530.63633657 Eh
Zero-point correction 0.256075 Eh
Thermal correction to Energy 0.276652 Eh
Thermal correction to Enthalpy 0.277596 Eh
Thermal correction to Gibbs Free Energy 0.201333 Eh
Sum of electronic and zero-point Energies -1530.380261 Eh
Sum of electronic and thermal Energies -1530.359685 Eh
Sum of electronic and thermal Enthalpies -1530.358740 Eh
Sum of electronic and thermal Free Energies -1530.435004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5335 2.7739 -1.9012 4.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9078 -117.3695 -115.7933 -25.9602 4.5745 -4.7403

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