GENERAL INFO

Title: TSDE_Dia_NoZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305574
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30IN3OPd
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

JOB |

Energies

Energy Value Units
SCF Done: -1671.74196317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4835 -7.1493 -1.5643 7.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0558 -256.7964 -206.9294 -12.3710 2.8534 4.3050

JOB |

Energies

Energy Value Units
SCF Done: -1671.74196317 Eh
Zero-point correction 0.514274 Eh
Thermal correction to Energy 0.545545 Eh
Thermal correction to Enthalpy 0.546489 Eh
Thermal correction to Gibbs Free Energy 0.447210 Eh
Sum of electronic and zero-point Energies -1671.227689 Eh
Sum of electronic and thermal Energies -1671.196418 Eh
Sum of electronic and thermal Enthalpies -1671.195474 Eh
Sum of electronic and thermal Free Energies -1671.294753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4835 -7.1493 -1.5643 7.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0558 -256.7964 -206.9294 -12.3710 2.8534 4.3050

Report data Creative Commons License
This HTML file Creative Commons License