GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-opt 3e_pcy3_6ome05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5743
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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: -2000.07927809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5099 -5.2810 1.1558 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9717 -247.2648 -244.1670 -4.8017 -7.1192 2.4178

JOB |

Energies

Energy Value Units
SCF Done: -2000.07927809 Eh
Zero-point correction 0.699545 Eh
Thermal correction to Energy 0.739306 Eh
Thermal correction to Enthalpy 0.740250 Eh
Thermal correction to Gibbs Free Energy 0.626487 Eh
Sum of electronic and zero-point Energies -1999.379733 Eh
Sum of electronic and thermal Energies -1999.339972 Eh
Sum of electronic and thermal Enthalpies -1999.339028 Eh
Sum of electronic and thermal Free Energies -1999.452791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5099 -5.2810 1.1558 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9719 -247.2648 -244.1670 -4.8018 -7.1192 2.4178

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