GENERAL INFO

Title: /3e-pcy3/3e-pcy3-86-c2-naphboh2/3e-pcy3-86-c2-naphboh2-opt 3e-pcy3-86-c2-naphboh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4803
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H53B2O6PPd
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: -2446.66467125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 -5.4072 -0.8793 5.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5037 -322.8969 -294.1228 6.5743 0.2600 5.5307

JOB |

Energies

Energy Value Units
SCF Done: -2446.66467125 Eh
Zero-point correction 0.838462 Eh
Thermal correction to Energy 0.886795 Eh
Thermal correction to Enthalpy 0.887739 Eh
Thermal correction to Gibbs Free Energy 0.756189 Eh
Sum of electronic and zero-point Energies -2445.826210 Eh
Sum of electronic and thermal Energies -2445.777877 Eh
Sum of electronic and thermal Enthalpies -2445.776933 Eh
Sum of electronic and thermal Free Energies -2445.908482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 -5.4072 -0.8793 5.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5034 -322.8968 -294.1227 6.5743 0.2595 5.5306

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