GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn01-rxt/3e-pcy3-6cn01-rxt-opt 3e_pcy3_6cn01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5825
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: -1977.80782480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4197 -0.6250 -1.7648 7.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7612 -240.7574 -259.8652 -15.5157 31.2743 9.0598

JOB |

Energies

Energy Value Units
SCF Done: -1977.80782480 Eh
Zero-point correction 0.665739 Eh
Thermal correction to Energy 0.704915 Eh
Thermal correction to Enthalpy 0.705859 Eh
Thermal correction to Gibbs Free Energy 0.593299 Eh
Sum of electronic and zero-point Energies -1977.142086 Eh
Sum of electronic and thermal Energies -1977.102910 Eh
Sum of electronic and thermal Enthalpies -1977.101965 Eh
Sum of electronic and thermal Free Energies -1977.214526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4198 -0.6250 -1.7648 7.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7614 -240.7575 -259.8654 -15.5159 31.2745 9.0598

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