GENERAL INFO

Title: TSAB_Dia
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305582
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: -1384.61620669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 5.1955 -0.9603 5.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4815 -195.8742 -169.8509 30.9815 -1.4847 -7.6679

JOB |

Energies

Energy Value Units
SCF Done: -1384.61620669 Eh
Zero-point correction 0.391971 Eh
Thermal correction to Energy 0.416756 Eh
Thermal correction to Enthalpy 0.417700 Eh
Thermal correction to Gibbs Free Energy 0.334569 Eh
Sum of electronic and zero-point Energies -1384.224236 Eh
Sum of electronic and thermal Energies -1384.199451 Eh
Sum of electronic and thermal Enthalpies -1384.198507 Eh
Sum of electronic and thermal Free Energies -1384.281638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 5.1955 -0.9603 5.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4815 -195.8743 -169.8509 30.9815 -1.4847 -7.6679

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