GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-16-t2-h2o 3k-tbujohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1037
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.49330713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2292 -2.0509 1.3061 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2090 -243.3431 -249.8664 0.4247 0.2356 -7.6574

JOB |

Energies

Energy Value Units
SCF Done: -2034.49330713 Eh
Zero-point correction 0.627987 Eh
Thermal correction to Energy 0.670380 Eh
Thermal correction to Enthalpy 0.671324 Eh
Thermal correction to Gibbs Free Energy 0.554960 Eh
Sum of electronic and zero-point Energies -2033.865320 Eh
Sum of electronic and thermal Energies -2033.822927 Eh
Sum of electronic and thermal Enthalpies -2033.821983 Eh
Sum of electronic and thermal Free Energies -2033.938347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2292 -2.0509 1.3061 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2088 -243.3431 -249.8663 0.4247 0.2356 -7.6574

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