GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn01-rxt/3m-cyjohnphos-6cn01-rxt-opt 3m_cyjohnphos_6cn01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5527
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: -2204.83070454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1401 1.7458 0.6067 9.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1104 -265.2197 -267.8173 -21.5569 18.6120 2.7812

JOB |

Energies

Energy Value Units
SCF Done: -2204.83070454 Eh
Zero-point correction 0.677610 Eh
Thermal correction to Energy 0.719959 Eh
Thermal correction to Enthalpy 0.720903 Eh
Thermal correction to Gibbs Free Energy 0.602068 Eh
Sum of electronic and zero-point Energies -2204.153095 Eh
Sum of electronic and thermal Energies -2204.110745 Eh
Sum of electronic and thermal Enthalpies -2204.109801 Eh
Sum of electronic and thermal Free Energies -2204.228636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1401 1.7458 0.6067 9.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1103 -265.2197 -267.8173 -21.5569 18.6120 2.7812

Report data Creative Commons License
This HTML file Creative Commons License