GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn20-ts-t3-t4/3e-pcy3-6cn20-ts-t3-t4-opt 3e_pcy3_6cn20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5787
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H42NO2PPd
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: -1802.03574233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3940 2.4029 -1.9073 8.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2305 -237.4986 -219.3988 -16.6440 1.3008 -3.3076

JOB |

Energies

Energy Value Units
SCF Done: -1802.03574233 Eh
Zero-point correction 0.635885 Eh
Thermal correction to Energy 0.671642 Eh
Thermal correction to Enthalpy 0.672587 Eh
Thermal correction to Gibbs Free Energy 0.567367 Eh
Sum of electronic and zero-point Energies -1801.399858 Eh
Sum of electronic and thermal Energies -1801.364100 Eh
Sum of electronic and thermal Enthalpies -1801.363156 Eh
Sum of electronic and thermal Free Energies -1801.468375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3940 2.4029 -1.9073 8.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2309 -237.4986 -219.3988 -16.6441 1.3008 -3.3076

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