GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne07-ts-ec2-ec3/3t-tbujohnphos-6cne07-ts-ec2-ec3-opt 3t_tbujohnphos_6cne07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5325
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: -2360.77854166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6616 6.4556 1.1185 8.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.9194 -289.8084 -287.2641 31.8730 3.1158 -7.1005

JOB |

Energies

Energy Value Units
SCF Done: -2360.77854166 Eh
Zero-point correction 0.769793 Eh
Thermal correction to Energy 0.819607 Eh
Thermal correction to Enthalpy 0.820551 Eh
Thermal correction to Gibbs Free Energy 0.689078 Eh
Sum of electronic and zero-point Energies -2360.008749 Eh
Sum of electronic and thermal Energies -2359.958935 Eh
Sum of electronic and thermal Enthalpies -2359.957991 Eh
Sum of electronic and thermal Free Energies -2360.089464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6615 6.4556 1.1184 8.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.9188 -289.8082 -287.2642 31.8727 3.1159 -7.1005

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