GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee08-ec3-bpinoh/3m-cyjohnphos-6omee08-ec3-bpinoh-opt 3m_cyjohnphos_6omee08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5397
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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: -2537.61263977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6706 -5.1127 0.0628 5.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.3918 -319.1136 -306.2379 6.0641 -7.9950 -7.2646

JOB |

Energies

Energy Value Units
SCF Done: -2537.61263977 Eh
Zero-point correction 0.879708 Eh
Thermal correction to Energy 0.931062 Eh
Thermal correction to Enthalpy 0.932006 Eh
Thermal correction to Gibbs Free Energy 0.795175 Eh
Sum of electronic and zero-point Energies -2536.732932 Eh
Sum of electronic and thermal Energies -2536.681578 Eh
Sum of electronic and thermal Enthalpies -2536.680634 Eh
Sum of electronic and thermal Free Energies -2536.817465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6706 -5.1126 0.0627 5.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.3916 -319.1133 -306.2379 6.0639 -7.9948 -7.2647

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