GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-11-c4/3k-phjohnphos-11-c4-opt 3k-phjohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4403
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H29O2PPd
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: -1929.80681979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9796 -4.8466 2.7252 5.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1594 -230.3598 -224.7249 3.7169 10.1627 -0.3074

JOB |

Energies

Energy Value Units
SCF Done: -1929.80681979 Eh
Zero-point correction 0.519172 Eh
Thermal correction to Energy 0.554001 Eh
Thermal correction to Enthalpy 0.554945 Eh
Thermal correction to Gibbs Free Energy 0.451888 Eh
Sum of electronic and zero-point Energies -1929.287648 Eh
Sum of electronic and thermal Energies -1929.252819 Eh
Sum of electronic and thermal Enthalpies -1929.251875 Eh
Sum of electronic and thermal Free Energies -1929.354931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9796 -4.8465 2.7252 5.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1595 -230.3596 -224.7249 3.7170 10.1628 -0.3072

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