GENERAL INFO

Title: OH_C4_33_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251365
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H15Cl2NOPd
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: -1566.47524837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5353 -0.5401 -2.6866 3.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0690 -133.5009 -110.8046 1.1830 0.4386 1.1447

JOB |

Energies

Energy Value Units
SCF Done: -1566.47524837 Eh
Zero-point correction 0.233564 Eh
Thermal correction to Energy 0.252380 Eh
Thermal correction to Enthalpy 0.253324 Eh
Thermal correction to Gibbs Free Energy 0.183456 Eh
Sum of electronic and zero-point Energies -1566.241684 Eh
Sum of electronic and thermal Energies -1566.222869 Eh
Sum of electronic and thermal Enthalpies -1566.221925 Eh
Sum of electronic and thermal Free Energies -1566.291792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5353 -0.5401 -2.6866 3.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0690 -133.5009 -110.8046 1.1830 0.4386 1.1447

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