GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn16-t2-h2o/3t-tbujohnphos-6cn16-t2-h2o-opt 3t_tbujohnphos_6cn16_t2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5349
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39BNO5PPd
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: -2126.57200255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2784 -2.6028 1.6385 8.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.2050 -250.3629 -257.2678 -6.9293 5.8649 -7.8848

JOB |

Energies

Energy Value Units
SCF Done: -2126.57200255 Eh
Zero-point correction 0.626578 Eh
Thermal correction to Energy 0.670898 Eh
Thermal correction to Enthalpy 0.671843 Eh
Thermal correction to Gibbs Free Energy 0.550741 Eh
Sum of electronic and zero-point Energies -2125.945425 Eh
Sum of electronic and thermal Energies -2125.901104 Eh
Sum of electronic and thermal Enthalpies -2125.900160 Eh
Sum of electronic and thermal Free Energies -2126.021262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2783 -2.6028 1.6385 8.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.2039 -250.3628 -257.2678 -6.9292 5.8649 -7.8848

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