GENERAL INFO

Title: CH3_C4_3_3_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251059
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: -1530.59971899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5210 -2.6018 0.3822 3.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6900 -130.7568 -115.9881 -3.1018 -5.6268 -4.3849

JOB |

Energies

Energy Value Units
SCF Done: -1530.59971899 Eh
Zero-point correction 0.255844 Eh
Thermal correction to Energy 0.275168 Eh
Thermal correction to Enthalpy 0.276112 Eh
Thermal correction to Gibbs Free Energy 0.205312 Eh
Sum of electronic and zero-point Energies -1530.343875 Eh
Sum of electronic and thermal Energies -1530.324551 Eh
Sum of electronic and thermal Enthalpies -1530.323607 Eh
Sum of electronic and thermal Free Energies -1530.394407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5210 -2.6018 0.3822 3.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6900 -130.7567 -115.9881 -3.1018 -5.6268 -4.3850

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