GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee12-etrxt/3t-tbujohnphos-6omee12-etrxt-opt 3t_tbujohnphos_6omee12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5247
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: -2306.68159460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9518 -2.0061 -1.1263 5.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6946 -284.2745 -267.2663 -3.3933 14.2503 19.2411

JOB |

Energies

Energy Value Units
SCF Done: -2306.68159460 Eh
Zero-point correction 0.778448 Eh
Thermal correction to Energy 0.826907 Eh
Thermal correction to Enthalpy 0.827851 Eh
Thermal correction to Gibbs Free Energy 0.700145 Eh
Sum of electronic and zero-point Energies -2305.903147 Eh
Sum of electronic and thermal Energies -2305.854687 Eh
Sum of electronic and thermal Enthalpies -2305.853743 Eh
Sum of electronic and thermal Free Energies -2305.981450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9518 -2.0061 -1.1264 5.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6948 -284.2744 -267.2664 -3.3933 14.2503 19.2410

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