GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee03-ec1/3m-cyjohnphos-6omee03-ec1-opt 3m_cyjohnphos_6omee03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5407
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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: -2461.25559855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4618 -1.9402 3.0451 6.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8450 -305.7462 -297.0002 -10.8563 7.1675 -6.1343

JOB |

Energies

Energy Value Units
SCF Done: -2461.25559855 Eh
Zero-point correction 0.853142 Eh
Thermal correction to Energy 0.902648 Eh
Thermal correction to Enthalpy 0.903593 Eh
Thermal correction to Gibbs Free Energy 0.772570 Eh
Sum of electronic and zero-point Energies -2460.402457 Eh
Sum of electronic and thermal Energies -2460.352950 Eh
Sum of electronic and thermal Enthalpies -2460.352006 Eh
Sum of electronic and thermal Free Energies -2460.483028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4618 -1.9402 3.0451 6.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8451 -305.7460 -297.0003 -10.8563 7.1675 -6.1344

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