GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn19-t3/3h-ptbu3-6cn19-t3-opt 3h_ptbu3_6cn19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5641
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H36NO2PPd
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: -1570.20094828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4517 -0.5003 3.7409 9.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3008 -188.2411 -189.8380 0.9071 3.7692 0.8800

JOB |

Energies

Energy Value Units
SCF Done: -1570.20094828 Eh
Zero-point correction 0.529302 Eh
Thermal correction to Energy 0.563873 Eh
Thermal correction to Enthalpy 0.564817 Eh
Thermal correction to Gibbs Free Energy 0.466251 Eh
Sum of electronic and zero-point Energies -1569.671647 Eh
Sum of electronic and thermal Energies -1569.637075 Eh
Sum of electronic and thermal Enthalpies -1569.636131 Eh
Sum of electronic and thermal Free Energies -1569.734697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4517 -0.5003 3.7410 9.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3009 -188.2411 -189.8380 0.9071 3.7691 0.8800

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