GENERAL INFO

Title: TSAB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305589
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H23IN2OPd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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: -1384.62624633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5466 -0.9632 0.5410 5.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3768 -165.0990 -160.0706 -0.0514 -5.7275 -4.7991

JOB |

Energies

Energy Value Units
SCF Done: -1384.62624633 Eh
Zero-point correction 0.392190 Eh
Thermal correction to Energy 0.416977 Eh
Thermal correction to Enthalpy 0.417921 Eh
Thermal correction to Gibbs Free Energy 0.334858 Eh
Sum of electronic and zero-point Energies -1384.234056 Eh
Sum of electronic and thermal Energies -1384.209269 Eh
Sum of electronic and thermal Enthalpies -1384.208325 Eh
Sum of electronic and thermal Free Energies -1384.291388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5466 -0.9632 0.5410 5.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3768 -165.0990 -160.0707 -0.0514 -5.7275 -4.7991

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