GENERAL INFO

Title: phenyl_C4_3_3_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251067
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C16H19Cl2NPd
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: -1721.94471181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8677 -3.0166 0.4186 4.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3803 -142.4512 -141.0355 -20.5564 -7.4906 -2.5319

JOB |

Energies

Energy Value Units
SCF Done: -1721.94471181 Eh
Zero-point correction 0.309742 Eh
Thermal correction to Energy 0.332459 Eh
Thermal correction to Enthalpy 0.333403 Eh
Thermal correction to Gibbs Free Energy 0.252718 Eh
Sum of electronic and zero-point Energies -1721.634970 Eh
Sum of electronic and thermal Energies -1721.612253 Eh
Sum of electronic and thermal Enthalpies -1721.611309 Eh
Sum of electronic and thermal Free Energies -1721.691994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8678 -3.0166 0.4186 4.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3804 -142.4512 -141.0355 -20.5564 -7.4906 -2.5319

Report data Creative Commons License
This HTML file Creative Commons License