GENERAL INFO

Title: /3j-brettphos/3j-brettphos-35-ts-ya-c1 3j-brettphos-35-ts-ya-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2362
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.46347566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3496 -5.0313 -7.1229 9.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.5440 -326.2618 -341.3502 -4.1895 7.1532 6.5978

JOB |

Energies

Energy Value Units
SCF Done: -2694.46347566 Eh
Zero-point correction 0.986867 Eh
Thermal correction to Energy 1.045061 Eh
Thermal correction to Enthalpy 1.046005 Eh
Thermal correction to Gibbs Free Energy 0.897441 Eh
Sum of electronic and zero-point Energies -2693.476609 Eh
Sum of electronic and thermal Energies -2693.418415 Eh
Sum of electronic and thermal Enthalpies -2693.417471 Eh
Sum of electronic and thermal Free Energies -2693.566035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3497 -5.0314 -7.1228 9.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.5444 -326.2624 -341.3503 -4.1895 7.1534 6.5977

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