GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-18-t3-boh3 3k-tbujohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1034
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.49174556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1567 0.3766 3.1946 3.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4000 -238.7533 -248.3731 1.5333 -3.4382 7.1395

JOB |

Energies

Energy Value Units
SCF Done: -2034.49174556 Eh
Zero-point correction 0.627811 Eh
Thermal correction to Energy 0.670286 Eh
Thermal correction to Enthalpy 0.671230 Eh
Thermal correction to Gibbs Free Energy 0.553607 Eh
Sum of electronic and zero-point Energies -2033.863934 Eh
Sum of electronic and thermal Energies -2033.821460 Eh
Sum of electronic and thermal Enthalpies -2033.820516 Eh
Sum of electronic and thermal Free Energies -2033.938139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1567 0.3766 3.1946 3.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3989 -238.7532 -248.3730 1.5333 -3.4381 7.1396

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