GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-opt 3m_cyjohnphos_6cn15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5499
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: -2204.83736078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2672 -2.6055 1.2944 10.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.7522 -257.2156 -270.0147 -1.8799 2.4380 4.8753

JOB |

Energies

Energy Value Units
SCF Done: -2204.83736078 Eh
Zero-point correction 0.677217 Eh
Thermal correction to Energy 0.720263 Eh
Thermal correction to Enthalpy 0.721208 Eh
Thermal correction to Gibbs Free Energy 0.599384 Eh
Sum of electronic and zero-point Energies -2204.160144 Eh
Sum of electronic and thermal Energies -2204.117097 Eh
Sum of electronic and thermal Enthalpies -2204.116153 Eh
Sum of electronic and thermal Free Energies -2204.237977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2672 -2.6054 1.2944 10.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.7527 -257.2157 -270.0147 -1.8799 2.4382 4.8752

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