GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee08-ec3-bpinoh/3h-ptbu3-6omee08-ec3-bpinoh-opt 3h_ptbu3_6omee08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5547
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: -2078.71633461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5811 -1.2489 -0.2096 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1134 -233.6791 -253.8117 -4.1414 -13.3583 10.1039

JOB |

Energies

Energy Value Units
SCF Done: -2078.71633461 Eh
Zero-point correction 0.754475 Eh
Thermal correction to Energy 0.801327 Eh
Thermal correction to Enthalpy 0.802271 Eh
Thermal correction to Gibbs Free Energy 0.678294 Eh
Sum of electronic and zero-point Energies -2077.961860 Eh
Sum of electronic and thermal Energies -2077.915008 Eh
Sum of electronic and thermal Enthalpies -2077.914064 Eh
Sum of electronic and thermal Free Energies -2078.038041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5811 -1.2489 -0.2096 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1134 -233.6790 -253.8117 -4.1414 -13.3582 10.1039

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