GENERAL INFO

Title: OCH3_C4_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251346
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NOPd
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: -1605.68015534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3413 -3.3803 -0.2564 4.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5756 -109.1898 -139.4326 -5.1711 -13.2028 -7.2100

JOB |

Energies

Energy Value Units
SCF Done: -1605.68015534 Eh
Zero-point correction 0.262357 Eh
Thermal correction to Energy 0.282674 Eh
Thermal correction to Enthalpy 0.283618 Eh
Thermal correction to Gibbs Free Energy 0.209430 Eh
Sum of electronic and zero-point Energies -1605.417799 Eh
Sum of electronic and thermal Energies -1605.397481 Eh
Sum of electronic and thermal Enthalpies -1605.396537 Eh
Sum of electronic and thermal Free Energies -1605.470726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3413 -3.3803 -0.2564 4.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5756 -109.1898 -139.4326 -5.1711 -13.2028 -7.2100

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