GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee05-ec2/3t-tbujohnphos-6omee05-ec2-opt 3t_tbujohnphos_6omee05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5255
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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: -2306.71819486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3589 0.4080 -2.8931 5.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3206 -263.9852 -286.4518 8.7393 -2.3940 2.3795

JOB |

Energies

Energy Value Units
SCF Done: -2306.71819486 Eh
Zero-point correction 0.778964 Eh
Thermal correction to Energy 0.827670 Eh
Thermal correction to Enthalpy 0.828614 Eh
Thermal correction to Gibbs Free Energy 0.697490 Eh
Sum of electronic and zero-point Energies -2305.939231 Eh
Sum of electronic and thermal Energies -2305.890525 Eh
Sum of electronic and thermal Enthalpies -2305.889581 Eh
Sum of electronic and thermal Free Energies -2306.020705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3589 0.4080 -2.8931 5.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3206 -263.9853 -286.4518 8.7393 -2.3940 2.3795

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