GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne12-etrxt/3e-pcy3-6cne12-etrxt-opt 3e_pcy3_6cne12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5767
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: -2212.00065816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7582 -4.2499 -1.4776 8.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6800 -312.3569 -276.4678 -33.3257 2.0773 -5.9716

JOB |

Energies

Energy Value Units
SCF Done: -2212.00065816 Eh
Zero-point correction 0.808387 Eh
Thermal correction to Energy 0.854279 Eh
Thermal correction to Enthalpy 0.855223 Eh
Thermal correction to Gibbs Free Energy 0.729261 Eh
Sum of electronic and zero-point Energies -2211.192271 Eh
Sum of electronic and thermal Energies -2211.146379 Eh
Sum of electronic and thermal Enthalpies -2211.145435 Eh
Sum of electronic and thermal Free Energies -2211.271397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7582 -4.2499 -1.4775 8.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6801 -312.3570 -276.4679 -33.3257 2.0774 -5.9716

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