GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne17-et2-h2o/3h-ptbu3-6cne17-et2-h2o-opt 3h_ptbu3_6cne17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5609
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H49BNO5PPd
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: -2056.44416301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6109 -5.8117 -0.6383 8.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8550 -236.7645 -252.4252 7.2270 5.4561 10.5213

JOB |

Energies

Energy Value Units
SCF Done: -2056.44416301 Eh
Zero-point correction 0.720849 Eh
Thermal correction to Energy 0.768165 Eh
Thermal correction to Enthalpy 0.769109 Eh
Thermal correction to Gibbs Free Energy 0.641867 Eh
Sum of electronic and zero-point Energies -2055.723314 Eh
Sum of electronic and thermal Energies -2055.675998 Eh
Sum of electronic and thermal Enthalpies -2055.675054 Eh
Sum of electronic and thermal Free Energies -2055.802296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6109 -5.8117 -0.6383 8.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8550 -236.7645 -252.4252 7.2270 5.4560 10.5214

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