GENERAL INFO

Title: /3i-pad3/3i-pad3-10-ts-c3-c4/3i-pad3-10-ts-c3-c4-opt 3i-pad3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4539
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H55O2PPd
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: -2173.61011526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4213 -4.1633 1.4346 4.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4253 -288.5549 -285.6027 -6.8258 6.5635 5.3287

JOB |

Energies

Energy Value Units
SCF Done: -2173.61011526 Eh
Zero-point correction 0.852293 Eh
Thermal correction to Energy 0.890847 Eh
Thermal correction to Enthalpy 0.891791 Eh
Thermal correction to Gibbs Free Energy 0.785585 Eh
Sum of electronic and zero-point Energies -2172.757822 Eh
Sum of electronic and thermal Energies -2172.719268 Eh
Sum of electronic and thermal Enthalpies -2172.718324 Eh
Sum of electronic and thermal Free Energies -2172.824530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4213 -4.1633 1.4346 4.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4253 -288.5550 -285.6028 -6.8258 6.5636 5.3287

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