GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-opt 3e_pcy3_6omee18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5681
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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: -2310.52132743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7693 -2.9283 1.6595 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5899 -283.3113 -287.3674 20.2468 4.6104 1.7920

JOB |

Energies

Energy Value Units
SCF Done: -2310.52132743 Eh
Zero-point correction 0.864434 Eh
Thermal correction to Energy 0.913907 Eh
Thermal correction to Enthalpy 0.914851 Eh
Thermal correction to Gibbs Free Energy 0.779355 Eh
Sum of electronic and zero-point Energies -2309.656893 Eh
Sum of electronic and thermal Energies -2309.607420 Eh
Sum of electronic and thermal Enthalpies -2309.606476 Eh
Sum of electronic and thermal Free Energies -2309.741972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7693 -2.9283 1.6595 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5889 -283.3113 -287.3674 20.2467 4.6103 1.7920

Report data Creative Commons License
This HTML file Creative Commons License