GENERAL INFO

Title: /3j-brettphos/3j-brettphos-22-c5 3j-brettphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2368
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: -2770.80475372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7509 2.8297 -2.2215 8.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.1477 -351.3583 -341.4147 28.4439 -1.1486 10.4917

JOB |

Energies

Energy Value Units
SCF Done: -2770.81113770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6645 2.6578 -2.4732 8.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.1996 -351.4082 -341.2256 29.0852 -3.7057 11.0592

JOB |

Energies

Energy Value Units
SCF Done: -2770.81113771 Eh
Zero-point correction 1.012652 Eh
Thermal correction to Energy 1.074445 Eh
Thermal correction to Enthalpy 1.075389 Eh
Thermal correction to Gibbs Free Energy 0.915258 Eh
Sum of electronic and zero-point Energies -2769.798486 Eh
Sum of electronic and thermal Energies -2769.736693 Eh
Sum of electronic and thermal Enthalpies -2769.735749 Eh
Sum of electronic and thermal Free Energies -2769.895879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6645 2.6578 -2.4732 8.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.1996 -351.4082 -341.2256 29.0851 -3.7059 11.0592

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