GENERAL INFO

Title: TS3OA’
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493272
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: -2924.44822129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3113 2.4356 -2.9019 3.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1883 -314.7972 -325.7423 7.3160 6.7458 11.6993

JOB |

Energies

Energy Value Units
SCF Done: -2924.44822129 Eh
Zero-point correction 1.020437 Eh
Thermal correction to Energy 1.079057 Eh
Thermal correction to Enthalpy 1.080001 Eh
Thermal correction to Gibbs Free Energy 0.926482 Eh
Sum of electronic and zero-point Energies -2923.427784 Eh
Sum of electronic and thermal Energies -2923.369165 Eh
Sum of electronic and thermal Enthalpies -2923.368220 Eh
Sum of electronic and thermal Free Energies -2923.521740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3113 2.4355 -2.9019 3.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1883 -314.7973 -325.7424 7.3159 6.7458 11.6993

Report data Creative Commons License
This HTML file Creative Commons License