GENERAL INFO

Title: S-ts2prime_c_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2530.93678458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2847 1.2196 -1.2921 2.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7407 -307.6024 -323.7201 2.7175 16.4208 -0.1720

JOB |

Energies

Energy Value Units
SCF Done: -2530.93678458 Eh
Zero-point correction 0.779115 Eh
Thermal correction to Energy 0.840421 Eh
Thermal correction to Enthalpy 0.841476 Eh
Thermal correction to Gibbs Free Energy 0.678261 Eh
Sum of electronic and zero-point Energies -2530.157669 Eh
Sum of electronic and thermal Energies -2530.096364 Eh
Sum of electronic and thermal Enthalpies -2530.095308 Eh
Sum of electronic and thermal Free Energies -2530.258524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2847 1.2195 -1.2921 2.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7408 -307.6025 -323.7201 2.7174 16.4208 -0.1720

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