GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-72-t4-boh3h2o/3y-me4tbuxphos-72-t4-boh3h2o-opt 3y-me4tbuxphos-72-t4-boh3h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3315
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2620.81933223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8605 0.4393 3.7365 6.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.7244 -326.8678 -344.5776 1.9167 -8.3506 -6.8443

JOB |

Energies

Energy Value Units
SCF Done: -2620.81933223 Eh
Zero-point correction 1.007296 Eh
Thermal correction to Energy 1.071181 Eh
Thermal correction to Enthalpy 1.072125 Eh
Thermal correction to Gibbs Free Energy 0.911300 Eh
Sum of electronic and zero-point Energies -2619.812036 Eh
Sum of electronic and thermal Energies -2619.748151 Eh
Sum of electronic and thermal Enthalpies -2619.747207 Eh
Sum of electronic and thermal Free Energies -2619.908032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8606 0.4394 3.7365 6.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.7247 -326.8674 -344.5775 1.9165 -8.3504 -6.8442

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