GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-06-c2-h2o/9e-pcbu3-06-c2-h2o-opt 9e-pcbu3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2981
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H34BO5PPd
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: -1726.56508458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4357 4.8151 -2.2640 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1418 -197.3301 -198.8896 2.4718 -1.3534 3.6774

JOB |

Energies

Energy Value Units
SCF Done: -1726.56523107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4817 4.7131 -2.3276 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2152 -197.0360 -199.2441 2.2384 -1.1496 3.4668

JOB |

Energies

Energy Value Units
SCF Done: -1726.56523107 Eh
Zero-point correction 0.519855 Eh
Thermal correction to Energy 0.553963 Eh
Thermal correction to Enthalpy 0.554908 Eh
Thermal correction to Gibbs Free Energy 0.453974 Eh
Sum of electronic and zero-point Energies -1726.045376 Eh
Sum of electronic and thermal Energies -1726.011268 Eh
Sum of electronic and thermal Enthalpies -1726.010324 Eh
Sum of electronic and thermal Free Energies -1726.111257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4817 4.7131 -2.3275 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2151 -197.0360 -199.2441 2.2384 -1.1496 3.4668

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