GENERAL INFO

Title: CH3_C4_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251314
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPd
Calculation type: Geometry optimization TS
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: -1530.58828589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8128 2.7877 0.5422 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8561 -129.5722 -113.9234 -12.9873 4.8020 6.7514

JOB |

Energies

Energy Value Units
SCF Done: -1530.58828589 Eh
Zero-point correction 0.255553 Eh
Thermal correction to Energy 0.274896 Eh
Thermal correction to Enthalpy 0.275840 Eh
Thermal correction to Gibbs Free Energy 0.204696 Eh
Sum of electronic and zero-point Energies -1530.332733 Eh
Sum of electronic and thermal Energies -1530.313390 Eh
Sum of electronic and thermal Enthalpies -1530.312446 Eh
Sum of electronic and thermal Free Energies -1530.383590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8128 2.7877 0.5422 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8561 -129.5722 -113.9234 -12.9873 4.8020 6.7514

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