GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-09-c3/3t-tbujohnphos-09-c3-opt 3t-tbujohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3843
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H37O2PPd
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: -1782.45702368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3512 3.0356 -3.7919 5.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6769 -217.9917 -221.0428 5.7049 -4.7568 12.2906

JOB |

Energies

Energy Value Units
SCF Done: -1782.45702368 Eh
Zero-point correction 0.579002 Eh
Thermal correction to Energy 0.615245 Eh
Thermal correction to Enthalpy 0.616190 Eh
Thermal correction to Gibbs Free Energy 0.514131 Eh
Sum of electronic and zero-point Energies -1781.878022 Eh
Sum of electronic and thermal Energies -1781.841778 Eh
Sum of electronic and thermal Enthalpies -1781.840834 Eh
Sum of electronic and thermal Free Energies -1781.942893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3513 3.0355 -3.7919 5.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6766 -217.9914 -221.0426 5.7049 -4.7569 12.2906

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