GENERAL INFO

Title: S-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478338
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C31H34NO7PdNa
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: -2069.54343098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1252 2.7035 -0.3143 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4183 -239.3913 -247.8120 -15.7892 -10.7803 -3.2202

JOB |

Energies

Energy Value Units
SCF Done: -2069.54343098 Eh
Zero-point correction 0.592999 Eh
Thermal correction to Energy 0.643433 Eh
Thermal correction to Enthalpy 0.644488 Eh
Thermal correction to Gibbs Free Energy 0.501830 Eh
Sum of electronic and zero-point Energies -2068.950432 Eh
Sum of electronic and thermal Energies -2068.899998 Eh
Sum of electronic and thermal Enthalpies -2068.898943 Eh
Sum of electronic and thermal Free Energies -2069.041601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1253 2.7035 -0.3143 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4180 -239.3911 -247.8120 -15.7892 -10.7802 -3.2203

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