GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome21-t4/3h-ptbu3-6ome21-t4-opt 3h_ptbu3_6ome21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5563
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39O3PPd
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: -1592.44602343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2315 -1.5272 -2.8677 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7742 -191.0311 -195.1395 11.3108 2.0340 -5.3274

JOB |

Energies

Energy Value Units
SCF Done: -1592.44602343 Eh
Zero-point correction 0.562746 Eh
Thermal correction to Energy 0.597550 Eh
Thermal correction to Enthalpy 0.598494 Eh
Thermal correction to Gibbs Free Energy 0.499549 Eh
Sum of electronic and zero-point Energies -1591.883277 Eh
Sum of electronic and thermal Energies -1591.848473 Eh
Sum of electronic and thermal Enthalpies -1591.847529 Eh
Sum of electronic and thermal Free Energies -1591.946475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2315 -1.5272 -2.8677 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7741 -191.0311 -195.1395 11.3108 2.0340 -5.3274

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