GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn05-c2/3e-pcy3-6cn05-c2-opt 3e_pcy3_6cn05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5817
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H43BNO4PPd
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: -1977.84416582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4589 -3.6188 1.9242 8.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.2047 -246.6790 -240.5440 -26.1309 -21.5960 -0.5417

JOB |

Energies

Energy Value Units
SCF Done: -1977.84416582 Eh
Zero-point correction 0.666882 Eh
Thermal correction to Energy 0.705823 Eh
Thermal correction to Enthalpy 0.706768 Eh
Thermal correction to Gibbs Free Energy 0.594426 Eh
Sum of electronic and zero-point Energies -1977.177284 Eh
Sum of electronic and thermal Energies -1977.138342 Eh
Sum of electronic and thermal Enthalpies -1977.137398 Eh
Sum of electronic and thermal Free Energies -1977.249740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4589 -3.6188 1.9242 8.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.2053 -246.6791 -240.5442 -26.1311 -21.5962 -0.5418

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