GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne05-ec2/3h-ptbu3-6cne05-ec2-opt 3h_ptbu3_6cne05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5627
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: -1980.17656291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 8.8735 -1.4055 9.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4352 -269.6081 -240.4925 -38.3148 -4.2249 4.7740

JOB |

Energies

Energy Value Units
SCF Done: -1980.17656291 Eh
Zero-point correction 0.698068 Eh
Thermal correction to Energy 0.741570 Eh
Thermal correction to Enthalpy 0.742514 Eh
Thermal correction to Gibbs Free Energy 0.625196 Eh
Sum of electronic and zero-point Energies -1979.478495 Eh
Sum of electronic and thermal Energies -1979.434993 Eh
Sum of electronic and thermal Enthalpies -1979.434049 Eh
Sum of electronic and thermal Free Energies -1979.551367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 8.8735 -1.4055 9.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4353 -269.6082 -240.4926 -38.3149 -4.2249 4.7740

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