GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee12-etrxt/3e-pcy3-6omee12-etrxt-opt 3e_pcy3_6omee12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5693
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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: -2234.23508044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3321 1.6630 0.3591 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4468 -263.3906 -279.2937 0.6304 12.2813 7.4904

JOB |

Energies

Energy Value Units
SCF Done: -2234.23508044 Eh
Zero-point correction 0.841061 Eh
Thermal correction to Energy 0.887721 Eh
Thermal correction to Enthalpy 0.888665 Eh
Thermal correction to Gibbs Free Energy 0.761299 Eh
Sum of electronic and zero-point Energies -2233.394019 Eh
Sum of electronic and thermal Energies -2233.347360 Eh
Sum of electronic and thermal Enthalpies -2233.346416 Eh
Sum of electronic and thermal Free Energies -2233.473781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3322 1.6630 0.3591 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4467 -263.3906 -279.2937 0.6304 12.2812 7.4904

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