GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee13-ts-etrxt-et1/3e-pcy3-6omee13-ts-etrxt-et1-opt 3e_pcy3_6omee13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5691
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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: -2234.22028708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1801 3.5843 -0.1338 6.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.4918 -265.3247 -282.4507 9.9594 9.9656 2.1817

JOB |

Energies

Energy Value Units
SCF Done: -2234.22028708 Eh
Zero-point correction 0.840378 Eh
Thermal correction to Energy 0.886292 Eh
Thermal correction to Enthalpy 0.887236 Eh
Thermal correction to Gibbs Free Energy 0.762065 Eh
Sum of electronic and zero-point Energies -2233.379909 Eh
Sum of electronic and thermal Energies -2233.333996 Eh
Sum of electronic and thermal Enthalpies -2233.333051 Eh
Sum of electronic and thermal Free Energies -2233.458222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1801 3.5844 -0.1338 6.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.4918 -265.3247 -282.4507 9.9595 9.9656 2.1817

Report data Creative Commons License
This HTML file Creative Commons License