GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-39-t2-lig/9c-etjohnphos-39-t2-lig-opt 9c-etjohnphos-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3069
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49BO4P2Pd
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: -2762.31999313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6100 3.2375 2.7039 4.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.6110 -314.1006 -308.8262 0.9355 3.6235 0.3617

JOB |

Energies

Energy Value Units
SCF Done: -2762.32157620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7794 3.1904 2.4897 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2407 -314.7680 -310.8979 2.3403 3.7845 1.5372

JOB |

Energies

Energy Value Units
SCF Done: -2762.32157620 Eh
Zero-point correction 0.791692 Eh
Thermal correction to Energy 0.845375 Eh
Thermal correction to Enthalpy 0.846319 Eh
Thermal correction to Gibbs Free Energy 0.701130 Eh
Sum of electronic and zero-point Energies -2761.529884 Eh
Sum of electronic and thermal Energies -2761.476201 Eh
Sum of electronic and thermal Enthalpies -2761.475257 Eh
Sum of electronic and thermal Free Energies -2761.620446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7794 3.1904 2.4898 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2409 -314.7681 -310.8979 2.3401 3.7845 1.5372

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