GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne01-ecrxt/3h-ptbu3-6cne01-ecrxt-opt 3h_ptbu3_6cne01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5635
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: -1980.13333793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7476 -0.6234 -1.5556 9.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6665 -252.4170 -249.6815 27.7043 -9.9123 8.8969

JOB |

Energies

Energy Value Units
SCF Done: -1980.13333793 Eh
Zero-point correction 0.697601 Eh
Thermal correction to Energy 0.741145 Eh
Thermal correction to Enthalpy 0.742090 Eh
Thermal correction to Gibbs Free Energy 0.626321 Eh
Sum of electronic and zero-point Energies -1979.435736 Eh
Sum of electronic and thermal Energies -1979.392193 Eh
Sum of electronic and thermal Enthalpies -1979.391248 Eh
Sum of electronic and thermal Free Energies -1979.507017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7476 -0.6234 -1.5556 9.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6669 -252.4171 -249.6815 27.7045 -9.9124 8.8969

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