GENERAL INFO

Title: /3s-brettphos/3s-brettphos-06-c2-h2o/3s-brettphos-06-c2-h2o-opt 3s-brettphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3915
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.82958896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8933 0.7428 3.1671 5.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.7984 -354.2360 -333.4214 2.9129 2.9483 0.1414

JOB |

Energies

Energy Value Units
SCF Done: -2770.82960505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8334 0.7414 3.0640 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.4971 -354.6210 -332.9658 3.0491 2.5073 0.2487

JOB |

Energies

Energy Value Units
SCF Done: -2770.82960505 Eh
Zero-point correction 1.013480 Eh
Thermal correction to Energy 1.074631 Eh
Thermal correction to Enthalpy 1.075575 Eh
Thermal correction to Gibbs Free Energy 0.919140 Eh
Sum of electronic and zero-point Energies -2769.816125 Eh
Sum of electronic and thermal Energies -2769.754974 Eh
Sum of electronic and thermal Enthalpies -2769.754030 Eh
Sum of electronic and thermal Free Energies -2769.910465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8334 0.7414 3.0640 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.4973 -354.6212 -332.9659 3.0490 2.5072 0.2487

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