GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee06-ec2-h2o/3h-ptbu3-6omee06-ec2-h2o-opt 3h_ptbu3_6omee06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H52BO6PPd
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: -2078.72114657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9153 -5.8696 -0.5082 7.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6567 -249.5025 -252.7889 -14.6684 -5.3996 -6.1049

JOB |

Energies

Energy Value Units
SCF Done: -2078.72114657 Eh
Zero-point correction 0.755852 Eh
Thermal correction to Energy 0.802314 Eh
Thermal correction to Enthalpy 0.803258 Eh
Thermal correction to Gibbs Free Energy 0.680318 Eh
Sum of electronic and zero-point Energies -2077.965294 Eh
Sum of electronic and thermal Energies -2077.918833 Eh
Sum of electronic and thermal Enthalpies -2077.917889 Eh
Sum of electronic and thermal Free Energies -2078.040829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9153 -5.8696 -0.5082 7.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6567 -249.5025 -252.7889 -14.6684 -5.3996 -6.1049

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