GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-08-c3-boh3/3f-pcy2tbu-08-c3-boh3-opt 3f-pcy2tbu-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4759
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H44BO5PPd
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: -1884.79186185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7227 4.1223 0.4452 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3119 -228.8363 -221.4353 5.0157 7.2766 2.0116

JOB |

Energies

Energy Value Units
SCF Done: -1884.79187008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 4.1260 0.4559 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3390 -228.9215 -221.4317 4.8479 7.3760 2.0480

JOB |

Energies

Energy Value Units
SCF Done: -1884.79187008 Eh
Zero-point correction 0.655400 Eh
Thermal correction to Energy 0.694114 Eh
Thermal correction to Enthalpy 0.695058 Eh
Thermal correction to Gibbs Free Energy 0.586092 Eh
Sum of electronic and zero-point Energies -1884.136470 Eh
Sum of electronic and thermal Energies -1884.097756 Eh
Sum of electronic and thermal Enthalpies -1884.096812 Eh
Sum of electronic and thermal Free Energies -1884.205778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 4.1260 0.4560 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3387 -228.9215 -221.4317 4.8479 7.3758 2.0480

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