GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome18-t3-boh3/3t-tbujohnphos-6ome18-t3-boh3-opt 3t_tbujohnphos_6ome18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5271
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO6PPd
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: -2148.80785254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0561 -0.2169 2.4999 2.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1250 -252.3431 -259.3089 7.3191 4.5390 7.6100

JOB |

Energies

Energy Value Units
SCF Done: -2148.80785254 Eh
Zero-point correction 0.659265 Eh
Thermal correction to Energy 0.704361 Eh
Thermal correction to Enthalpy 0.705305 Eh
Thermal correction to Gibbs Free Energy 0.581891 Eh
Sum of electronic and zero-point Energies -2148.148587 Eh
Sum of electronic and thermal Energies -2148.103492 Eh
Sum of electronic and thermal Enthalpies -2148.102548 Eh
Sum of electronic and thermal Free Energies -2148.225961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0561 -0.2169 2.4999 2.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1252 -252.3431 -259.3090 7.3191 4.5390 7.6100

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