GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne18-ts-et2-et3/3t-tbujohnphos-6cne18-ts-et2-et3-opt 3t_tbujohnphos_6cne18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5309
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
Calculation type: Geometry optimization TS
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: -2360.73781109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8459 -3.4740 4.6445 6.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.2863 -313.2130 -290.1889 25.1152 -19.2619 16.0621

JOB |

Energies

Energy Value Units
SCF Done: -2360.73781109 Eh
Zero-point correction 0.768288 Eh
Thermal correction to Energy 0.819361 Eh
Thermal correction to Enthalpy 0.820305 Eh
Thermal correction to Gibbs Free Energy 0.684956 Eh
Sum of electronic and zero-point Energies -2359.969523 Eh
Sum of electronic and thermal Energies -2359.918450 Eh
Sum of electronic and thermal Enthalpies -2359.917506 Eh
Sum of electronic and thermal Free Energies -2360.052855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8459 -3.4740 4.6445 6.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.2863 -313.2129 -290.1889 25.1152 -19.2622 16.0622

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