GENERAL INFO

Title: TS3OA’2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493273
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C49H61B2NO6PPd
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2924.44764170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0905 1.6837 -2.3411 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2678 -333.3588 -316.4174 0.6443 8.5359 9.6153

JOB |

Energies

Energy Value Units
SCF Done: -2924.44764170 Eh
Zero-point correction 1.021029 Eh
Thermal correction to Energy 1.079122 Eh
Thermal correction to Enthalpy 1.080066 Eh
Thermal correction to Gibbs Free Energy 0.929572 Eh
Sum of electronic and zero-point Energies -2923.426613 Eh
Sum of electronic and thermal Energies -2923.368520 Eh
Sum of electronic and thermal Enthalpies -2923.367576 Eh
Sum of electronic and thermal Free Energies -2923.518070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0905 1.6837 -2.3411 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2678 -333.3589 -316.4175 0.6443 8.5359 9.6153

Report data Creative Commons License
This HTML file Creative Commons License