GENERAL INFO

Title: /3f-davephos/3f-davephos-11-c4 3f-davephos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1222
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46NO2PPd
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: -2070.71453189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2250 3.4408 -2.4345 4.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1051 -267.6422 -268.4592 -3.1425 -0.5114 3.7192

JOB |

Energies

Energy Value Units
SCF Done: -2070.71453189 Eh
Zero-point correction 0.725066 Eh
Thermal correction to Energy 0.766380 Eh
Thermal correction to Enthalpy 0.767325 Eh
Thermal correction to Gibbs Free Energy 0.652783 Eh
Sum of electronic and zero-point Energies -2069.989466 Eh
Sum of electronic and thermal Energies -2069.948151 Eh
Sum of electronic and thermal Enthalpies -2069.947207 Eh
Sum of electronic and thermal Free Energies -2070.061749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2250 3.4408 -2.4345 4.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1046 -267.6420 -268.4593 -3.1423 -0.5115 3.7191

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