GENERAL INFO

Title: /3e-pcy3/3e-pcy3-88-hc1-boh3/3e-pcy3-88-hc1-boh3-opt 3e-pcy3-88-hc1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4799
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H53B2O6PPd
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: -2446.66816394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -0.8913 5.4599 5.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6600 -297.9880 -313.2225 -5.1750 6.3714 6.1255

JOB |

Energies

Energy Value Units
SCF Done: -2446.66816394 Eh
Zero-point correction 0.838766 Eh
Thermal correction to Energy 0.887405 Eh
Thermal correction to Enthalpy 0.888350 Eh
Thermal correction to Gibbs Free Energy 0.754038 Eh
Sum of electronic and zero-point Energies -2445.829398 Eh
Sum of electronic and thermal Energies -2445.780759 Eh
Sum of electronic and thermal Enthalpies -2445.779814 Eh
Sum of electronic and thermal Free Energies -2445.914126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2451 -0.8912 5.4599 5.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6597 -297.9885 -313.2226 -5.1750 6.3714 6.1253

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