GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne07-ts-ec2-ec3/3m-cyjohnphos-6cne07-ts-ec2-ec3-opt 3m_cyjohnphos_6cne07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5473
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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: -2515.36395096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6474 -5.9718 -0.7064 7.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.3139 -324.6603 -310.7846 36.3234 3.2787 -6.5232

JOB |

Energies

Energy Value Units
SCF Done: -2515.36395096 Eh
Zero-point correction 0.845351 Eh
Thermal correction to Energy 0.895962 Eh
Thermal correction to Enthalpy 0.896906 Eh
Thermal correction to Gibbs Free Energy 0.761842 Eh
Sum of electronic and zero-point Energies -2514.518600 Eh
Sum of electronic and thermal Energies -2514.467989 Eh
Sum of electronic and thermal Enthalpies -2514.467045 Eh
Sum of electronic and thermal Free Energies -2514.602109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6474 -5.9718 -0.7065 7.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.3140 -324.6603 -310.7846 36.3234 3.2787 -6.5232

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