GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn13-t1/3e-pcy3-6cn13-t1-opt 3e_pcy3_6cn13_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5801
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H43BNO4PPd
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: -1977.80063950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9040 4.5333 -0.7410 7.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7895 -278.9301 -244.2599 -21.5966 8.9089 19.0487

JOB |

Energies

Energy Value Units
SCF Done: -1977.80063950 Eh
Zero-point correction 0.665182 Eh
Thermal correction to Energy 0.704611 Eh
Thermal correction to Enthalpy 0.705555 Eh
Thermal correction to Gibbs Free Energy 0.593298 Eh
Sum of electronic and zero-point Energies -1977.135458 Eh
Sum of electronic and thermal Energies -1977.096029 Eh
Sum of electronic and thermal Enthalpies -1977.095084 Eh
Sum of electronic and thermal Free Energies -1977.207342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9040 4.5333 -0.7410 7.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7895 -278.9301 -244.2599 -21.5966 8.9089 19.0487

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