GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn16-t2-h2o/3e-pcy3-6cn16-t2-h2o-opt 3e_pcy3_6cn16_t2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5795
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45BNO5PPd
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: -2054.11955792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8286 0.5352 0.9635 8.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6356 -237.1266 -247.4459 11.8659 -9.8784 3.4081

JOB |

Energies

Energy Value Units
SCF Done: -2054.11955792 Eh
Zero-point correction 0.689832 Eh
Thermal correction to Energy 0.731917 Eh
Thermal correction to Enthalpy 0.732862 Eh
Thermal correction to Gibbs Free Energy 0.612748 Eh
Sum of electronic and zero-point Energies -2053.429726 Eh
Sum of electronic and thermal Energies -2053.387640 Eh
Sum of electronic and thermal Enthalpies -2053.386696 Eh
Sum of electronic and thermal Free Energies -2053.506810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8286 0.5352 0.9636 8.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6357 -237.1266 -247.4460 11.8660 -9.8784 3.4081

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