GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-00-lpdoh2/3l-phdavephos-00-lpdoh2-opt 3l-phdavephos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4371
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C52H52N2O4P2Pd2
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: -3356.81391159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0468 0.0000 0.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.0623 -385.4124 -391.0626 -0.0691 -8.9235 0.1179

JOB |

Energies

Energy Value Units
SCF Done: -3356.81391159 Eh
Zero-point correction 0.893279 Eh
Thermal correction to Energy 0.954460 Eh
Thermal correction to Enthalpy 0.955404 Eh
Thermal correction to Gibbs Free Energy 0.797769 Eh
Sum of electronic and zero-point Energies -3355.920632 Eh
Sum of electronic and thermal Energies -3355.859452 Eh
Sum of electronic and thermal Enthalpies -3355.858508 Eh
Sum of electronic and thermal Free Energies -3356.016143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0468 -0.0000 0.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.0623 -385.4122 -391.0627 -0.0692 -8.9235 0.1180

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