GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee16-et2/3e-pcy3-6omee16-et2-opt 3e_pcy3_6omee16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5685
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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: -2234.23164135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2547 -6.5780 -1.0504 6.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2632 -265.7177 -287.0147 10.5974 0.6079 5.5624

JOB |

Energies

Energy Value Units
SCF Done: -2234.23164135 Eh
Zero-point correction 0.841128 Eh
Thermal correction to Energy 0.888445 Eh
Thermal correction to Enthalpy 0.889389 Eh
Thermal correction to Gibbs Free Energy 0.758309 Eh
Sum of electronic and zero-point Energies -2233.390513 Eh
Sum of electronic and thermal Energies -2233.343196 Eh
Sum of electronic and thermal Enthalpies -2233.342252 Eh
Sum of electronic and thermal Free Energies -2233.473333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2547 -6.5781 -1.0504 6.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2630 -265.7178 -287.0147 10.5975 0.6079 5.5624

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