GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-11-c4 3l-tbumephos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/970
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O2PPd
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: -1821.66257402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0987 -3.6298 3.2682 5.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8050 -223.5659 -232.6961 -3.6353 -1.8816 7.8136

JOB |

Energies

Energy Value Units
SCF Done: -1821.66257402 Eh
Zero-point correction 0.605994 Eh
Thermal correction to Energy 0.643856 Eh
Thermal correction to Enthalpy 0.644800 Eh
Thermal correction to Gibbs Free Energy 0.539995 Eh
Sum of electronic and zero-point Energies -1821.056580 Eh
Sum of electronic and thermal Energies -1821.018718 Eh
Sum of electronic and thermal Enthalpies -1821.017774 Eh
Sum of electronic and thermal Free Energies -1821.122579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0987 -3.6299 3.2682 5.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8049 -223.5659 -232.6962 -3.6353 -1.8815 7.8136

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