GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-06-c2-h2o/3t-tbujohnphos-06-c2-h2o-opt 3t-tbujohnphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3849
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: -2034.51777335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5085 -3.8111 0.8298 5.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7477 -246.6833 -243.3994 -2.0866 -5.0728 6.0389

JOB |

Energies

Energy Value Units
SCF Done: -2034.51777335 Eh
Zero-point correction 0.629220 Eh
Thermal correction to Energy 0.671359 Eh
Thermal correction to Enthalpy 0.672304 Eh
Thermal correction to Gibbs Free Energy 0.557449 Eh
Sum of electronic and zero-point Energies -2033.888553 Eh
Sum of electronic and thermal Energies -2033.846414 Eh
Sum of electronic and thermal Enthalpies -2033.845470 Eh
Sum of electronic and thermal Free Energies -2033.960324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5085 -3.8111 0.8298 5.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7477 -246.6833 -243.3994 -2.0866 -5.0729 6.0389

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