GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-opt 3e_pcy3_6ome02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5749
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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: -2000.01954077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 2.8543 4.9658 5.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2146 -253.2871 -238.8520 -4.2743 11.7026 -7.2063

JOB |

Energies

Energy Value Units
SCF Done: -2000.01954077 Eh
Zero-point correction 0.697614 Eh
Thermal correction to Energy 0.737032 Eh
Thermal correction to Enthalpy 0.737976 Eh
Thermal correction to Gibbs Free Energy 0.627224 Eh
Sum of electronic and zero-point Energies -1999.321927 Eh
Sum of electronic and thermal Energies -1999.282509 Eh
Sum of electronic and thermal Enthalpies -1999.281564 Eh
Sum of electronic and thermal Free Energies -1999.392317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 2.8543 4.9658 5.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2145 -253.2870 -238.8520 -4.2743 11.7025 -7.2063

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