GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome15-t2/3m-cyjohnphos-6ome15-t2-opt 3m_cyjohnphos_6ome15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
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: -2227.07372962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4042 -3.5192 0.6205 4.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9037 -264.4549 -275.1008 -11.1856 -7.8912 4.4233

JOB |

Energies

Energy Value Units
SCF Done: -2227.07372962 Eh
Zero-point correction 0.709680 Eh
Thermal correction to Energy 0.753591 Eh
Thermal correction to Enthalpy 0.754535 Eh
Thermal correction to Gibbs Free Energy 0.630428 Eh
Sum of electronic and zero-point Energies -2226.364050 Eh
Sum of electronic and thermal Energies -2226.320139 Eh
Sum of electronic and thermal Enthalpies -2226.319195 Eh
Sum of electronic and thermal Free Energies -2226.443302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4042 -3.5192 0.6205 4.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9037 -264.4549 -275.1009 -11.1857 -7.8913 4.4232

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