GENERAL INFO

Title: OH_C4_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251328
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: -1566.46395164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2270 -2.0780 2.3282 5.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5333 -127.7942 -113.4681 8.7805 2.1603 4.3587

JOB |

Energies

Energy Value Units
SCF Done: -1566.46395164 Eh
Zero-point correction 0.234221 Eh
Thermal correction to Energy 0.253058 Eh
Thermal correction to Enthalpy 0.254002 Eh
Thermal correction to Gibbs Free Energy 0.183020 Eh
Sum of electronic and zero-point Energies -1566.229731 Eh
Sum of electronic and thermal Energies -1566.210894 Eh
Sum of electronic and thermal Enthalpies -1566.209950 Eh
Sum of electronic and thermal Free Energies -1566.280932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2270 -2.0780 2.3282 5.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5333 -127.7942 -113.4681 8.7805 2.1603 4.3587

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