GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn16-t2-h2o/3h-ptbu3-6cn16-t2-h2o-opt 3h_ptbu3_6cn16_t2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5647
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39BNO5PPd
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: -1822.26092095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3034 1.1821 1.1225 9.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1418 -212.9852 -207.9348 8.1008 -2.9354 -6.3695

JOB |

Energies

Energy Value Units
SCF Done: -1822.26092095 Eh
Zero-point correction 0.578570 Eh
Thermal correction to Energy 0.618566 Eh
Thermal correction to Enthalpy 0.619510 Eh
Thermal correction to Gibbs Free Energy 0.508426 Eh
Sum of electronic and zero-point Energies -1821.682351 Eh
Sum of electronic and thermal Energies -1821.642355 Eh
Sum of electronic and thermal Enthalpies -1821.641411 Eh
Sum of electronic and thermal Free Energies -1821.752495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3033 1.1821 1.1225 9.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1417 -212.9851 -207.9347 8.1008 -2.9354 -6.3695

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