GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn05-c2/3m-cyjohnphos-6cn05-c2-opt 3m_cyjohnphos_6cn05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5519
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: -2204.86674881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4090 -3.8948 1.8038 7.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.1218 -263.9997 -262.4886 -5.3881 10.8226 4.7003

JOB |

Energies

Energy Value Units
SCF Done: -2204.86674881 Eh
Zero-point correction 0.677549 Eh
Thermal correction to Energy 0.720144 Eh
Thermal correction to Enthalpy 0.721088 Eh
Thermal correction to Gibbs Free Energy 0.600214 Eh
Sum of electronic and zero-point Energies -2204.189200 Eh
Sum of electronic and thermal Energies -2204.146605 Eh
Sum of electronic and thermal Enthalpies -2204.145661 Eh
Sum of electronic and thermal Free Energies -2204.266535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4090 -3.8948 1.8038 7.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.1219 -263.9997 -262.4886 -5.3881 10.8226 4.7003

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