GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-83-lpd0 2j-ptbu3-83-lpd0-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1577
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H27PPd
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: -941.576017249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 -0.0097 -0.0007 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9106 -113.7929 -113.7891 -0.0008 0.0015 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -941.576017249 Eh
Zero-point correction 0.358114 Eh
Thermal correction to Energy 0.378373 Eh
Thermal correction to Enthalpy 0.379318 Eh
Thermal correction to Gibbs Free Energy 0.312925 Eh
Sum of electronic and zero-point Energies -941.217903 Eh
Sum of electronic and thermal Energies -941.197644 Eh
Sum of electronic and thermal Enthalpies -941.196700 Eh
Sum of electronic and thermal Free Energies -941.263093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 -0.0097 -0.0007 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9106 -113.7930 -113.7891 -0.0008 0.0015 0.0008

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