GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne16-et2/3h-ptbu3-6cne16-et2-opt 3h_ptbu3_6cne16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5611
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H47BNO4PPd
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: -1980.13632774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5339 6.6431 -1.2506 8.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5086 -250.9250 -236.8143 21.1779 1.4141 3.9743

JOB |

Energies

Energy Value Units
SCF Done: -1980.13632774 Eh
Zero-point correction 0.696669 Eh
Thermal correction to Energy 0.741386 Eh
Thermal correction to Enthalpy 0.742330 Eh
Thermal correction to Gibbs Free Energy 0.621567 Eh
Sum of electronic and zero-point Energies -1979.439659 Eh
Sum of electronic and thermal Energies -1979.394942 Eh
Sum of electronic and thermal Enthalpies -1979.393998 Eh
Sum of electronic and thermal Free Energies -1979.514760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5339 6.6431 -1.2506 8.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5085 -250.9249 -236.8143 21.1779 1.4141 3.9743

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