GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome21-t4/3t-tbujohnphos-6ome21-t4-opt 3t_tbujohnphos_6ome21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5265
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O3PPd
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: -1896.75887180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 -1.2156 -1.3501 1.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9656 -221.5020 -244.6694 7.3156 6.6777 1.4842

JOB |

Energies

Energy Value Units
SCF Done: -1896.75887180 Eh
Zero-point correction 0.610376 Eh
Thermal correction to Energy 0.649546 Eh
Thermal correction to Enthalpy 0.650491 Eh
Thermal correction to Gibbs Free Energy 0.541605 Eh
Sum of electronic and zero-point Energies -1896.148496 Eh
Sum of electronic and thermal Energies -1896.109325 Eh
Sum of electronic and thermal Enthalpies -1896.108381 Eh
Sum of electronic and thermal Free Energies -1896.217267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 -1.2156 -1.3501 1.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9657 -221.5020 -244.6694 7.3156 6.6777 1.4842

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