GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee08-ec3-bpinoh/3e-pcy3-6omee08-ec3-bpinoh-opt 3e_pcy3_6omee08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5695
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: -2310.58473808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9493 2.4694 1.2317 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8891 -286.3036 -267.8600 5.8668 9.5966 -6.7749

JOB |

Energies

Energy Value Units
SCF Done: -2310.58473808 Eh
Zero-point correction 0.866630 Eh
Thermal correction to Energy 0.915438 Eh
Thermal correction to Enthalpy 0.916383 Eh
Thermal correction to Gibbs Free Energy 0.783436 Eh
Sum of electronic and zero-point Energies -2309.718109 Eh
Sum of electronic and thermal Energies -2309.669300 Eh
Sum of electronic and thermal Enthalpies -2309.668356 Eh
Sum of electronic and thermal Free Energies -2309.801302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9493 2.4694 1.2317 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8891 -286.3036 -267.8600 5.8668 9.5966 -6.7749

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