GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn07-ts-c2-c3/3e-pcy3-6cn07-ts-c2-c3-opt 3e_pcy3_6cn07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5813
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45BNO5PPd
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: -2054.14276677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 6.9828 0.7626 8.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0043 -247.2792 -245.5161 29.7025 -8.5480 -1.3920

JOB |

Energies

Energy Value Units
SCF Done: -2054.14276677 Eh
Zero-point correction 0.691409 Eh
Thermal correction to Energy 0.731847 Eh
Thermal correction to Enthalpy 0.732791 Eh
Thermal correction to Gibbs Free Energy 0.619089 Eh
Sum of electronic and zero-point Energies -2053.451358 Eh
Sum of electronic and thermal Energies -2053.410920 Eh
Sum of electronic and thermal Enthalpies -2053.409976 Eh
Sum of electronic and thermal Free Energies -2053.523677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 6.9828 0.7626 8.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0043 -247.2793 -245.5161 29.7024 -8.5480 -1.3920

Report data Creative Commons License
This HTML file Creative Commons License