GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne17-et2-h2o/3e-pcy3-6cne17-et2-h2o-opt 3e_pcy3_6cne17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5757
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: -2288.30624434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6105 -6.0857 -1.8073 9.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.8278 -267.5860 -293.9121 17.1114 16.7807 8.7825

JOB |

Energies

Energy Value Units
SCF Done: -2288.30624434 Eh
Zero-point correction 0.832641 Eh
Thermal correction to Energy 0.881777 Eh
Thermal correction to Enthalpy 0.882721 Eh
Thermal correction to Gibbs Free Energy 0.747122 Eh
Sum of electronic and zero-point Energies -2287.473604 Eh
Sum of electronic and thermal Energies -2287.424467 Eh
Sum of electronic and thermal Enthalpies -2287.423523 Eh
Sum of electronic and thermal Free Energies -2287.559122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6105 -6.0857 -1.8073 9.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.8279 -267.5861 -293.9122 17.1115 16.7808 8.7825

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