GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-opt 3m_cyjohnphos_6cn13_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5503
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H41BNO4PPd
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: -2204.82462053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8563 4.7400 -1.1350 7.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8125 -311.6367 -261.5847 -12.6851 5.0196 12.4326

JOB |

Energies

Energy Value Units
SCF Done: -2204.82462053 Eh
Zero-point correction 0.677008 Eh
Thermal correction to Energy 0.719643 Eh
Thermal correction to Enthalpy 0.720587 Eh
Thermal correction to Gibbs Free Energy 0.602141 Eh
Sum of electronic and zero-point Energies -2204.147613 Eh
Sum of electronic and thermal Energies -2204.104978 Eh
Sum of electronic and thermal Enthalpies -2204.104034 Eh
Sum of electronic and thermal Free Energies -2204.222479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8563 4.7400 -1.1350 7.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8126 -311.6366 -261.5847 -12.6851 5.0196 12.4326

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