GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-64-t3ob-1h2o 3o-tbubrettphos-64-t3ob-1h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2241
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H54BO7PPd
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: -2231.07862792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9446 5.4207 0.8053 6.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8680 -250.2150 -274.6050 8.5689 -0.3915 6.8037

JOB |

Energies

Energy Value Units
SCF Done: -2231.07862792 Eh
Zero-point correction 0.793612 Eh
Thermal correction to Energy 0.844448 Eh
Thermal correction to Enthalpy 0.845392 Eh
Thermal correction to Gibbs Free Energy 0.714137 Eh
Sum of electronic and zero-point Energies -2230.285016 Eh
Sum of electronic and thermal Energies -2230.234180 Eh
Sum of electronic and thermal Enthalpies -2230.233236 Eh
Sum of electronic and thermal Free Energies -2230.364491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9445 5.4207 0.8052 6.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8680 -250.2148 -274.6049 8.5689 -0.3914 6.8037

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