GENERAL INFO

Title: phenyl_C4_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251146
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: -1721.93600917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5160 -2.4305 -0.8373 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4299 -124.7841 -153.3475 -17.9683 -11.7511 -6.4822

JOB |

Energies

Energy Value Units
SCF Done: -1721.93600917 Eh
Zero-point correction 0.310542 Eh
Thermal correction to Energy 0.333096 Eh
Thermal correction to Enthalpy 0.334040 Eh
Thermal correction to Gibbs Free Energy 0.253692 Eh
Sum of electronic and zero-point Energies -1721.625467 Eh
Sum of electronic and thermal Energies -1721.602913 Eh
Sum of electronic and thermal Enthalpies -1721.601969 Eh
Sum of electronic and thermal Free Energies -1721.682317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5160 -2.4305 -0.8373 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4298 -124.7840 -153.3475 -17.9683 -11.7511 -6.4822

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