GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome12-ts-rxt-t1/3m-cyjohnphos-6ome12-ts-rxt-t1-opt 3m_cyjohnphos_6ome12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5431
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
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: -2227.04432298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1049 -2.8092 1.0556 5.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9849 -251.4190 -267.7053 -10.0225 -4.7809 11.9038

JOB |

Energies

Energy Value Units
SCF Done: -2227.04432298 Eh
Zero-point correction 0.708735 Eh
Thermal correction to Energy 0.751763 Eh
Thermal correction to Enthalpy 0.752707 Eh
Thermal correction to Gibbs Free Energy 0.633302 Eh
Sum of electronic and zero-point Energies -2226.335588 Eh
Sum of electronic and thermal Energies -2226.292560 Eh
Sum of electronic and thermal Enthalpies -2226.291616 Eh
Sum of electronic and thermal Free Energies -2226.411021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1049 -2.8092 1.0556 5.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9847 -251.4186 -267.7052 -10.0227 -4.7809 11.9040

Report data Creative Commons License
This HTML file Creative Commons License