GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-opt 3m_cyjohnphos_6cn14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5501
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H41BNO4PPd
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: -2204.80542880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9212 0.0296 1.9361 7.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.6072 -263.5872 -280.3830 11.8447 -19.9320 8.7208

JOB |

Energies

Energy Value Units
SCF Done: -2204.80542880 Eh
Zero-point correction 0.675196 Eh
Thermal correction to Energy 0.717945 Eh
Thermal correction to Enthalpy 0.718889 Eh
Thermal correction to Gibbs Free Energy 0.598985 Eh
Sum of electronic and zero-point Energies -2204.130233 Eh
Sum of electronic and thermal Energies -2204.087484 Eh
Sum of electronic and thermal Enthalpies -2204.086540 Eh
Sum of electronic and thermal Free Energies -2204.206444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9212 0.0296 1.9361 7.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.6066 -263.5872 -280.3830 11.8446 -19.9319 8.7207

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