GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee19-et3-bpinoh/3e-pcy3-6omee19-et3-bpinoh-opt 3e_pcy3_6omee19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5679
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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: -2310.55451173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4680 2.8586 -2.4195 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0262 -280.9833 -300.8264 -10.3634 -8.5020 0.8219

JOB |

Energies

Energy Value Units
SCF Done: -2310.55451173 Eh
Zero-point correction 0.866127 Eh
Thermal correction to Energy 0.914964 Eh
Thermal correction to Enthalpy 0.915908 Eh
Thermal correction to Gibbs Free Energy 0.783096 Eh
Sum of electronic and zero-point Energies -2309.688385 Eh
Sum of electronic and thermal Energies -2309.639548 Eh
Sum of electronic and thermal Enthalpies -2309.638604 Eh
Sum of electronic and thermal Free Energies -2309.771416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4680 2.8586 -2.4194 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0263 -280.9833 -300.8265 -10.3634 -8.5022 0.8219

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