GENERAL INFO

Title: /3n-cymephos/3n-cymephos-21-t4/3n-cymephos-21-t4-opt 3n-cymephos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4167
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: -1976.25166403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0445 0.2995 -1.1513 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8450 -243.0577 -258.2157 1.2385 -0.6626 -1.1378

JOB |

Energies

Energy Value Units
SCF Done: -1976.25166403 Eh
Zero-point correction 0.680458 Eh
Thermal correction to Energy 0.719541 Eh
Thermal correction to Enthalpy 0.720485 Eh
Thermal correction to Gibbs Free Energy 0.609369 Eh
Sum of electronic and zero-point Energies -1975.571206 Eh
Sum of electronic and thermal Energies -1975.532123 Eh
Sum of electronic and thermal Enthalpies -1975.531179 Eh
Sum of electronic and thermal Free Energies -1975.642295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0446 0.2995 -1.1513 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8450 -243.0577 -258.2157 1.2385 -0.6626 -1.1378

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