GENERAL INFO

Title: /3f-davephos/3f-davephos-03-c1 3f-davephos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2479
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.44650571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7853 4.6418 -3.7765 6.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6177 -283.5558 -272.9910 -6.6074 -4.9317 4.3569

JOB |

Energies

Energy Value Units
SCF Done: -2246.44663114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7620 4.5572 -3.8441 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7494 -283.2891 -273.1278 -6.4176 -4.9534 4.1500

JOB |

Energies

Energy Value Units
SCF Done: -2246.44663114 Eh
Zero-point correction 0.750220 Eh
Thermal correction to Energy 0.794423 Eh
Thermal correction to Enthalpy 0.795367 Eh
Thermal correction to Gibbs Free Energy 0.677312 Eh
Sum of electronic and zero-point Energies -2245.696412 Eh
Sum of electronic and thermal Energies -2245.652208 Eh
Sum of electronic and thermal Enthalpies -2245.651264 Eh
Sum of electronic and thermal Free Energies -2245.769320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7621 4.5572 -3.8441 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7496 -283.2890 -273.1275 -6.4176 -4.9535 4.1501

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