GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne14-et1/3h-ptbu3-6cne14-et1-opt 3h_ptbu3_6cne14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5615
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: -1980.13279575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9878 5.7636 -0.9090 7.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8232 -299.1480 -236.5027 -5.0362 -4.8428 -2.7467

JOB |

Energies

Energy Value Units
SCF Done: -1980.13279575 Eh
Zero-point correction 0.696745 Eh
Thermal correction to Energy 0.740596 Eh
Thermal correction to Enthalpy 0.741541 Eh
Thermal correction to Gibbs Free Energy 0.624896 Eh
Sum of electronic and zero-point Energies -1979.436051 Eh
Sum of electronic and thermal Energies -1979.392199 Eh
Sum of electronic and thermal Enthalpies -1979.391255 Eh
Sum of electronic and thermal Free Energies -1979.507899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9878 5.7636 -0.9090 7.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8234 -299.1477 -236.5027 -5.0362 -4.8428 -2.7467

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