GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-55-tw-ref/3h-ptbu3-55-tw-ref-opt 3h-ptbu3-55-tw-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4597
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H31O3PPd
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: -1169.28206682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0576 1.0285 -0.6798 3.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6057 -127.4079 -136.4987 -1.3032 -0.3629 -0.0400

JOB |

Energies

Energy Value Units
SCF Done: -1169.28206682 Eh
Zero-point correction 0.410219 Eh
Thermal correction to Energy 0.435840 Eh
Thermal correction to Enthalpy 0.436784 Eh
Thermal correction to Gibbs Free Energy 0.359986 Eh
Sum of electronic and zero-point Energies -1168.871848 Eh
Sum of electronic and thermal Energies -1168.846227 Eh
Sum of electronic and thermal Enthalpies -1168.845283 Eh
Sum of electronic and thermal Free Energies -1168.922081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0576 1.0285 -0.6798 3.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6057 -127.4080 -136.4987 -1.3032 -0.3630 -0.0400

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