GENERAL INFO

Title: /2g-pcy3/2g-pcy3-72-ts-c2-naphboh2-hc1 2g-pcy3-72-ts-c2-naphboh2-hc1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2576
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H53B2O6PPd
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: -2446.64451257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1767 -4.9349 3.1329 6.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5898 -295.1068 -306.3688 1.9145 -1.9376 1.8224

JOB |

Energies

Energy Value Units
SCF Done: -2446.64451257 Eh
Zero-point correction 0.836725 Eh
Thermal correction to Energy 0.885393 Eh
Thermal correction to Enthalpy 0.886337 Eh
Thermal correction to Gibbs Free Energy 0.752918 Eh
Sum of electronic and zero-point Energies -2445.807788 Eh
Sum of electronic and thermal Energies -2445.759119 Eh
Sum of electronic and thermal Enthalpies -2445.758175 Eh
Sum of electronic and thermal Free Energies -2445.891595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1767 -4.9349 3.1330 6.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5906 -295.1071 -306.3690 1.9147 -1.9374 1.8224

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