GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn03-c1/3m-cyjohnphos-6cn03-c1-opt 3m_cyjohnphos_6cn03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5523
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: -2204.81556490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2723 1.1137 -0.5170 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3101 -260.8878 -294.3556 4.4666 -10.8453 6.8379

JOB |

Energies

Energy Value Units
SCF Done: -2204.81556490 Eh
Zero-point correction 0.676727 Eh
Thermal correction to Energy 0.719353 Eh
Thermal correction to Enthalpy 0.720297 Eh
Thermal correction to Gibbs Free Energy 0.602944 Eh
Sum of electronic and zero-point Energies -2204.138838 Eh
Sum of electronic and thermal Energies -2204.096212 Eh
Sum of electronic and thermal Enthalpies -2204.095268 Eh
Sum of electronic and thermal Free Energies -2204.212620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2723 1.1137 -0.5170 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3100 -260.8878 -294.3556 4.4666 -10.8453 6.8380

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