GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne01-ecrxt/3e-pcy3-6cne01-ecrxt-opt 3e_pcy3_6cne01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5783
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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: -2211.99642954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2162 -2.6395 -6.2448 9.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1934 -277.2466 -334.5934 -1.5948 -25.7367 -13.0946

JOB |

Energies

Energy Value Units
SCF Done: -2211.99642954 Eh
Zero-point correction 0.809043 Eh
Thermal correction to Energy 0.854486 Eh
Thermal correction to Enthalpy 0.855431 Eh
Thermal correction to Gibbs Free Energy 0.732154 Eh
Sum of electronic and zero-point Energies -2211.187387 Eh
Sum of electronic and thermal Energies -2211.141943 Eh
Sum of electronic and thermal Enthalpies -2211.140999 Eh
Sum of electronic and thermal Free Energies -2211.264276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2161 -2.6395 -6.2449 9.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1933 -277.2466 -334.5937 -1.5947 -25.7368 -13.0946

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