GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee03-ec1/3h-ptbu3-6omee03-ec1-opt 3h_ptbu3_6omee03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5557
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.35819726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4072 -1.5923 6.8527 7.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3398 -240.9501 -233.5603 -5.4937 1.7011 14.4931

JOB |

Energies

Energy Value Units
SCF Done: -2002.35819726 Eh
Zero-point correction 0.729357 Eh
Thermal correction to Energy 0.773939 Eh
Thermal correction to Enthalpy 0.774883 Eh
Thermal correction to Gibbs Free Energy 0.656574 Eh
Sum of electronic and zero-point Energies -2001.628840 Eh
Sum of electronic and thermal Energies -2001.584259 Eh
Sum of electronic and thermal Enthalpies -2001.583314 Eh
Sum of electronic and thermal Free Energies -2001.701623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4072 -1.5924 6.8526 7.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3399 -240.9503 -233.5605 -5.4937 1.7012 14.4931

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