GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne19-et3-bpinoh/3e-pcy3-6cne19-et3-bpinoh-opt 3e_pcy3_6cne19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5753
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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: -2288.31710433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6431 2.6407 -2.1447 8.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.8875 -275.2762 -294.1360 -9.9406 -16.1758 2.0122

JOB |

Energies

Energy Value Units
SCF Done: -2288.31710433 Eh
Zero-point correction 0.833345 Eh
Thermal correction to Energy 0.881463 Eh
Thermal correction to Enthalpy 0.882407 Eh
Thermal correction to Gibbs Free Energy 0.750784 Eh
Sum of electronic and zero-point Energies -2287.483759 Eh
Sum of electronic and thermal Energies -2287.435641 Eh
Sum of electronic and thermal Enthalpies -2287.434697 Eh
Sum of electronic and thermal Free Energies -2287.566320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6431 2.6407 -2.1447 8.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.8863 -275.2761 -294.1358 -9.9407 -16.1754 2.0122

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