GENERAL INFO

Title: /3e-cymephos/3e-cymephos-19-t3 3e-cymephos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1252
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O2PPd
Calculation type: Geometry optimization Minimum
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: -1976.24221734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1521 3.2535 1.7626 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0078 -242.7281 -258.4483 -1.2362 1.9111 1.3338

JOB |

Energies

Energy Value Units
SCF Done: -1976.24221734 Eh
Zero-point correction 0.680649 Eh
Thermal correction to Energy 0.720255 Eh
Thermal correction to Enthalpy 0.721200 Eh
Thermal correction to Gibbs Free Energy 0.607824 Eh
Sum of electronic and zero-point Energies -1975.561568 Eh
Sum of electronic and thermal Energies -1975.521962 Eh
Sum of electronic and thermal Enthalpies -1975.521018 Eh
Sum of electronic and thermal Free Energies -1975.634393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1521 3.2534 1.7626 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0078 -242.7281 -258.4483 -1.2363 1.9111 1.3339

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