GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn09-c3/3h-ptbu3-6cn09-c3-opt 3h_ptbu3_6cn09_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5661
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: -1570.22656435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4316 -2.0100 -0.3074 9.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5003 -200.7556 -183.0564 -14.3517 -2.5417 -0.5087

JOB |

Energies

Energy Value Units
SCF Done: -1570.22656435 Eh
Zero-point correction 0.528920 Eh
Thermal correction to Energy 0.563044 Eh
Thermal correction to Enthalpy 0.563988 Eh
Thermal correction to Gibbs Free Energy 0.466977 Eh
Sum of electronic and zero-point Energies -1569.697644 Eh
Sum of electronic and thermal Energies -1569.663521 Eh
Sum of electronic and thermal Enthalpies -1569.662576 Eh
Sum of electronic and thermal Free Energies -1569.759587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4316 -2.0101 -0.3074 9.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5004 -200.7556 -183.0564 -14.3518 -2.5418 -0.5087

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