GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3 9a-cbujohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/675
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H36BO5PPd
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: -2032.08584019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3644 4.2515 2.1914 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7087 -229.8214 -238.5363 -2.3935 -2.8108 -2.6583

JOB |

Energies

Energy Value Units
SCF Done: -2032.08584019 Eh
Zero-point correction 0.589553 Eh
Thermal correction to Energy 0.627580 Eh
Thermal correction to Enthalpy 0.628524 Eh
Thermal correction to Gibbs Free Energy 0.520238 Eh
Sum of electronic and zero-point Energies -2031.496287 Eh
Sum of electronic and thermal Energies -2031.458260 Eh
Sum of electronic and thermal Enthalpies -2031.457316 Eh
Sum of electronic and thermal Free Energies -2031.565602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3644 4.2515 2.1914 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7088 -229.8215 -238.5363 -2.3935 -2.8108 -2.6583

Report data Creative Commons License
This HTML file Creative Commons License