GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne08-ec3-bpinoh/3m-cyjohnphos-6cne08-ec3-bpinoh-opt 3m_cyjohnphos_6cne08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5471
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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: -2515.37820537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2465 -6.3742 -2.3025 7.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.8254 -316.3947 -308.8289 26.2317 18.7680 -14.6877

JOB |

Energies

Energy Value Units
SCF Done: -2515.37820537 Eh
Zero-point correction 0.847081 Eh
Thermal correction to Energy 0.897580 Eh
Thermal correction to Enthalpy 0.898524 Eh
Thermal correction to Gibbs Free Energy 0.763344 Eh
Sum of electronic and zero-point Energies -2514.531125 Eh
Sum of electronic and thermal Energies -2514.480625 Eh
Sum of electronic and thermal Enthalpies -2514.479681 Eh
Sum of electronic and thermal Free Energies -2514.614861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2465 -6.3743 -2.3025 7.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.8258 -316.3948 -308.8289 26.2319 18.7680 -14.6877

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