GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne12-etrxt/3h-ptbu3-6cne12-etrxt-opt 3h_ptbu3_6cne12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5619
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: -1980.13673112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0938 -9.0310 -3.6272 11.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3090 -322.8222 -243.8380 -36.6804 0.7463 -8.1031

JOB |

Energies

Energy Value Units
SCF Done: -1980.13673112 Eh
Zero-point correction 0.696634 Eh
Thermal correction to Energy 0.740680 Eh
Thermal correction to Enthalpy 0.741624 Eh
Thermal correction to Gibbs Free Energy 0.622020 Eh
Sum of electronic and zero-point Energies -1979.440097 Eh
Sum of electronic and thermal Energies -1979.396051 Eh
Sum of electronic and thermal Enthalpies -1979.395107 Eh
Sum of electronic and thermal Free Energies -1979.514711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0938 -9.0310 -3.6272 11.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3090 -322.8221 -243.8380 -36.6804 0.7463 -8.1031

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