GENERAL INFO

Title: L8b_S2_NH3_TS_exo_S_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Biosca, Maria
Formula: C 53 H 61 N 1 O 3 P 1 Pd 1 S 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3203.01254552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 -10.9006 6.5671 12.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0041 -295.8603 -328.0557 14.3762 -9.2195 -28.5528

JOB |

Energies

Energy Value Units
SCF Done: -3203.01254552 Eh
Zero-point correction 1.020807 Eh
Thermal correction to Energy 1.080186 Eh
Thermal correction to Enthalpy 1.081130 Eh
Thermal correction to Gibbs Free Energy 0.925881 Eh
Sum of electronic and zero-point Energies -3201.991739 Eh
Sum of electronic and thermal Energies -3201.932360 Eh
Sum of electronic and thermal Enthalpies -3201.931416 Eh
Sum of electronic and thermal Free Energies -3202.086665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 -10.9007 6.5671 12.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0043 -295.8602 -328.0558 14.3764 -9.2195 -28.5527

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