GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-00-lpdoh2 3m-tbudavephos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2331
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C44H68N2O4P2Pd2
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: -3062.06062043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 1.5074 -0.0110 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4314 -351.4929 -378.5467 0.0955 21.9621 -0.0669

JOB |

Energies

Energy Value Units
SCF Done: -3062.06062043 Eh
Zero-point correction 1.012435 Eh
Thermal correction to Energy 1.077228 Eh
Thermal correction to Enthalpy 1.078173 Eh
Thermal correction to Gibbs Free Energy 0.918218 Eh
Sum of electronic and zero-point Energies -3061.048186 Eh
Sum of electronic and thermal Energies -3060.983392 Eh
Sum of electronic and thermal Enthalpies -3060.982448 Eh
Sum of electronic and thermal Free Energies -3061.142403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 1.5073 -0.0109 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4311 -351.4927 -378.5465 0.0955 21.9621 -0.0668

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