GENERAL INFO

Title: OH_C4_3_3_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251072
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: -1566.47282214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7867 -2.3916 1.8847 3.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8901 -128.3470 -113.0296 -1.3743 -9.6795 -10.0588

JOB |

Energies

Energy Value Units
SCF Done: -1566.47282214 Eh
Zero-point correction 0.233270 Eh
Thermal correction to Energy 0.252235 Eh
Thermal correction to Enthalpy 0.253179 Eh
Thermal correction to Gibbs Free Energy 0.182454 Eh
Sum of electronic and zero-point Energies -1566.239552 Eh
Sum of electronic and thermal Energies -1566.220587 Eh
Sum of electronic and thermal Enthalpies -1566.219643 Eh
Sum of electronic and thermal Free Energies -1566.290369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7867 -2.3916 1.8847 3.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8900 -128.3470 -113.0296 -1.3743 -9.6795 -10.0588

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