GENERAL INFO

Title: /3e-pcy3/3e-pcy3-89-hc1/3e-pcy3-89-hc1-opt 3e-pcy3-89-hc1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4797
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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: -2194.60137945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6709 -4.6576 -0.6962 5.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7592 -289.9707 -279.7766 -2.9729 -3.1502 0.5446

JOB |

Energies

Energy Value Units
SCF Done: -2194.60137945 Eh
Zero-point correction 0.788460 Eh
Thermal correction to Energy 0.831740 Eh
Thermal correction to Enthalpy 0.832684 Eh
Thermal correction to Gibbs Free Energy 0.712412 Eh
Sum of electronic and zero-point Energies -2193.812920 Eh
Sum of electronic and thermal Energies -2193.769639 Eh
Sum of electronic and thermal Enthalpies -2193.768695 Eh
Sum of electronic and thermal Free Energies -2193.888967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6709 -4.6575 -0.6963 5.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7593 -289.9707 -279.7771 -2.9731 -3.1504 0.5445

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