GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne17-et2-h2o/3t-tbujohnphos-6cne17-et2-h2o-opt 3t_tbujohnphos_6cne17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5311
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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: -2360.75205414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2666 -1.3890 5.5829 9.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.3303 -294.3899 -284.3176 2.9835 -12.4628 3.7346

JOB |

Energies

Energy Value Units
SCF Done: -2360.75205414 Eh
Zero-point correction 0.769303 Eh
Thermal correction to Energy 0.820794 Eh
Thermal correction to Enthalpy 0.821738 Eh
Thermal correction to Gibbs Free Energy 0.685709 Eh
Sum of electronic and zero-point Energies -2359.982752 Eh
Sum of electronic and thermal Energies -2359.931260 Eh
Sum of electronic and thermal Enthalpies -2359.930316 Eh
Sum of electronic and thermal Free Energies -2360.066345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2666 -1.3890 5.5828 9.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.3296 -294.3899 -284.3174 2.9835 -12.4627 3.7346

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