GENERAL INFO

Title: /3e-cymephos/3e-cymephos-09-c3 3e-cymephos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1269
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: -1976.26921614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9594 -2.9701 -2.6166 4.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6105 -248.9444 -253.0897 2.4863 -3.3229 -5.9049

JOB |

Energies

Energy Value Units
SCF Done: -1976.26921614 Eh
Zero-point correction 0.680697 Eh
Thermal correction to Energy 0.719826 Eh
Thermal correction to Enthalpy 0.720770 Eh
Thermal correction to Gibbs Free Energy 0.609132 Eh
Sum of electronic and zero-point Energies -1975.588519 Eh
Sum of electronic and thermal Energies -1975.549390 Eh
Sum of electronic and thermal Enthalpies -1975.548446 Eh
Sum of electronic and thermal Free Energies -1975.660084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9594 -2.9702 -2.6166 4.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6103 -248.9445 -253.0898 2.4863 -3.3229 -5.9048

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