GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne04-ts-ec1-ec2/3t-tbujohnphos-6cne04-ts-ec1-ec2-opt 3t_tbujohnphos_6cne04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5331
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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: -2284.41893822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3101 3.1461 -2.6018 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.2296 -336.6942 -278.3656 15.8086 2.3495 13.1818

JOB |

Energies

Energy Value Units
SCF Done: -2284.41893822 Eh
Zero-point correction 0.743037 Eh
Thermal correction to Energy 0.791055 Eh
Thermal correction to Enthalpy 0.791999 Eh
Thermal correction to Gibbs Free Energy 0.665101 Eh
Sum of electronic and zero-point Energies -2283.675902 Eh
Sum of electronic and thermal Energies -2283.627883 Eh
Sum of electronic and thermal Enthalpies -2283.626939 Eh
Sum of electronic and thermal Free Energies -2283.753837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3101 3.1461 -2.6018 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.2296 -336.6941 -278.3655 15.8086 2.3495 13.1818

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