GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn02-ts-rxt-c1/3e-pcy3-6cn02-ts-rxt-c1-opt 3e_pcy3_6cn02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5823
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H43BNO4PPd
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: -1977.78252678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 5.1083 -0.5476 5.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6980 -258.0731 -275.5771 11.0524 -15.4257 17.7804

JOB |

Energies

Energy Value Units
SCF Done: -1977.78252678 Eh
Zero-point correction 0.664831 Eh
Thermal correction to Energy 0.703485 Eh
Thermal correction to Enthalpy 0.704429 Eh
Thermal correction to Gibbs Free Energy 0.595010 Eh
Sum of electronic and zero-point Energies -1977.117696 Eh
Sum of electronic and thermal Energies -1977.079042 Eh
Sum of electronic and thermal Enthalpies -1977.078098 Eh
Sum of electronic and thermal Free Energies -1977.187517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7969 5.1083 -0.5476 5.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6981 -258.0731 -275.5773 11.0525 -15.4258 17.7804

Report data Creative Commons License
This HTML file Creative Commons License