GENERAL INFO

Title: /3s-brettphos/3s-brettphos-08-c3-boh3/3s-brettphos-08-c3-boh3-opt 3s-brettphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3911
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: -2770.82296751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6179 -1.6940 2.8697 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.8838 -344.7181 -334.9967 -6.3307 0.0465 7.6678

JOB |

Energies

Energy Value Units
SCF Done: -2770.82380192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5407 -2.1621 2.7857 4.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.9178 -346.4068 -333.7842 -8.6534 0.9440 8.8933

JOB |

Energies

Energy Value Units
SCF Done: -2770.82380192 Eh
Zero-point correction 1.013282 Eh
Thermal correction to Energy 1.074435 Eh
Thermal correction to Enthalpy 1.075379 Eh
Thermal correction to Gibbs Free Energy 0.919696 Eh
Sum of electronic and zero-point Energies -2769.810520 Eh
Sum of electronic and thermal Energies -2769.749367 Eh
Sum of electronic and thermal Enthalpies -2769.748423 Eh
Sum of electronic and thermal Free Energies -2769.904106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5407 -2.1621 2.7857 4.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.9180 -346.4071 -333.7843 -8.6534 0.9439 8.8933

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