GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome16-t2-h2o/3t-tbujohnphos-6ome16-t2-h2o-opt 3t_tbujohnphos_6ome16_t2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5275
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: -2148.80724331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 -2.9511 2.0006 3.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0271 -257.4841 -262.0791 -6.2417 7.1968 -6.5986

JOB |

Energies

Energy Value Units
SCF Done: -2148.80724331 Eh
Zero-point correction 0.659286 Eh
Thermal correction to Energy 0.704379 Eh
Thermal correction to Enthalpy 0.705323 Eh
Thermal correction to Gibbs Free Energy 0.582821 Eh
Sum of electronic and zero-point Energies -2148.147957 Eh
Sum of electronic and thermal Energies -2148.102865 Eh
Sum of electronic and thermal Enthalpies -2148.101921 Eh
Sum of electronic and thermal Free Energies -2148.224423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 -2.9511 2.0006 3.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0271 -257.4841 -262.0791 -6.2417 7.1968 -6.5986

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