GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne08-ec3-bpinoh/3e-pcy3-6cne08-ec3-bpinoh-opt 3e_pcy3_6cne08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5769
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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: -2288.34998666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3546 5.2907 -3.1897 7.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.6642 -295.3431 -292.9403 33.3111 -31.0388 15.2645

JOB |

Energies

Energy Value Units
SCF Done: -2288.34998666 Eh
Zero-point correction 0.834037 Eh
Thermal correction to Energy 0.882013 Eh
Thermal correction to Enthalpy 0.882957 Eh
Thermal correction to Gibbs Free Energy 0.751513 Eh
Sum of electronic and zero-point Energies -2287.515949 Eh
Sum of electronic and thermal Energies -2287.467973 Eh
Sum of electronic and thermal Enthalpies -2287.467029 Eh
Sum of electronic and thermal Free Energies -2287.598473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3545 5.2907 -3.1897 7.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.6637 -295.3430 -292.9400 33.3109 -31.0385 15.2642

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