GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-22-c5/3k-phjohnphos-22-c5-opt 3k-phjohnphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4381
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.87879779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7441 4.4152 0.0015 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4963 -265.3730 -247.1297 -3.0522 0.4657 -1.7024

JOB |

Energies

Energy Value Units
SCF Done: -2181.88777532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8094 7.7304 -2.2778 8.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3317 -256.5267 -263.0866 6.6140 4.1775 4.4957

JOB |

Energies

Energy Value Units
SCF Done: -2181.88777532 Eh
Zero-point correction 0.569050 Eh
Thermal correction to Energy 0.610219 Eh
Thermal correction to Enthalpy 0.611163 Eh
Thermal correction to Gibbs Free Energy 0.492958 Eh
Sum of electronic and zero-point Energies -2181.318726 Eh
Sum of electronic and thermal Energies -2181.277556 Eh
Sum of electronic and thermal Enthalpies -2181.276612 Eh
Sum of electronic and thermal Free Energies -2181.394818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8093 7.7304 -2.2778 8.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3313 -256.5266 -263.0865 6.6141 4.1775 4.4957

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