GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-11-c4 3m-tbudavephos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/923
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H42NO2PPd
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: -1916.13439334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4302 -3.3791 2.3064 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2416 -240.7516 -244.9374 7.2643 -3.3008 4.2914

JOB |

Energies

Energy Value Units
SCF Done: -1916.13439334 Eh
Zero-point correction 0.650224 Eh
Thermal correction to Energy 0.690488 Eh
Thermal correction to Enthalpy 0.691432 Eh
Thermal correction to Gibbs Free Energy 0.581445 Eh
Sum of electronic and zero-point Energies -1915.484169 Eh
Sum of electronic and thermal Energies -1915.443906 Eh
Sum of electronic and thermal Enthalpies -1915.442961 Eh
Sum of electronic and thermal Free Energies -1915.552949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 -3.3791 2.3064 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2416 -240.7515 -244.9374 7.2644 -3.3007 4.2914

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