GENERAL INFO

Title: ts7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114349
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C40H55NO3P2Pd
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2648.75595502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0454 -2.2187 0.1214 10.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8336 -307.8365 -291.9203 15.2149 -4.0363 -2.4952

JOB |

Energies

Energy Value Units
SCF Done: -2648.75595502 Eh
Zero-point correction 0.873100 Eh
Thermal correction to Energy 0.923086 Eh
Thermal correction to Enthalpy 0.924030 Eh
Thermal correction to Gibbs Free Energy 0.791084 Eh
Sum of electronic and zero-point Energies -2647.882855 Eh
Sum of electronic and thermal Energies -2647.832869 Eh
Sum of electronic and thermal Enthalpies -2647.831925 Eh
Sum of electronic and thermal Free Energies -2647.964871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0454 -2.2187 0.1214 10.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8335 -307.8366 -291.9203 15.2148 -4.0365 -2.4953

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