GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn14-ts-t1-t2/3e-pcy3-6cn14-ts-t1-t2-opt 3e_pcy3_6cn14_ts_t1_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5799
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: -1977.78320516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6449 -1.5479 -0.6462 8.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.3049 -243.9814 -250.1743 -4.0041 24.2130 12.1111

JOB |

Energies

Energy Value Units
SCF Done: -1977.78320516 Eh
Zero-point correction 0.663663 Eh
Thermal correction to Energy 0.702928 Eh
Thermal correction to Enthalpy 0.703872 Eh
Thermal correction to Gibbs Free Energy 0.590246 Eh
Sum of electronic and zero-point Energies -1977.119542 Eh
Sum of electronic and thermal Energies -1977.080277 Eh
Sum of electronic and thermal Enthalpies -1977.079333 Eh
Sum of electronic and thermal Free Energies -1977.192960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6448 -1.5479 -0.6462 8.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.3044 -243.9813 -250.1742 -4.0040 24.2128 12.1111

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