GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne06-ec2-h2o/3m-cyjohnphos-6cne06-ec2-h2o-opt 3m_cyjohnphos_6cne06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5475
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: -2515.36801430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3142 5.9513 0.5406 6.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.0582 -327.6225 -308.8315 -42.6803 1.2176 -10.2044

JOB |

Energies

Energy Value Units
SCF Done: -2515.36801430 Eh
Zero-point correction 0.845209 Eh
Thermal correction to Energy 0.897099 Eh
Thermal correction to Enthalpy 0.898044 Eh
Thermal correction to Gibbs Free Energy 0.757972 Eh
Sum of electronic and zero-point Energies -2514.522805 Eh
Sum of electronic and thermal Energies -2514.470915 Eh
Sum of electronic and thermal Enthalpies -2514.469971 Eh
Sum of electronic and thermal Free Energies -2514.610042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3142 5.9513 0.5406 6.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.0581 -327.6224 -308.8315 -42.6803 1.2176 -10.2044

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