GENERAL INFO

Title: CH3_C4_3_3_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251084
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: -1530.63579718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2485 -0.9174 1.7968 4.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3879 -130.8832 -117.4130 6.2484 -8.5780 2.7729

JOB |

Energies

Energy Value Units
SCF Done: -1530.63579718 Eh
Zero-point correction 0.256254 Eh
Thermal correction to Energy 0.276541 Eh
Thermal correction to Enthalpy 0.277485 Eh
Thermal correction to Gibbs Free Energy 0.203780 Eh
Sum of electronic and zero-point Energies -1530.379543 Eh
Sum of electronic and thermal Energies -1530.359256 Eh
Sum of electronic and thermal Enthalpies -1530.358312 Eh
Sum of electronic and thermal Free Energies -1530.432018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2485 -0.9174 1.7968 4.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3879 -130.8832 -117.4130 6.2484 -8.5780 2.7729

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