GENERAL INFO

Title: /2h-pcy2tbu/2h-pcy2tbu-21-t4 2h-pcy2tbu-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2566
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H41O2PPd
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: -1632.70481219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8705 -1.2716 -0.6544 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1391 -212.0924 -196.5201 6.7485 3.5680 -0.6047

JOB |

Energies

Energy Value Units
SCF Done: -1632.71068548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9072 -1.2583 -1.6407 2.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0596 -210.1340 -197.9935 6.4762 3.7098 -0.6559

JOB |

Energies

Energy Value Units
SCF Done: -1632.71068548 Eh
Zero-point correction 0.605305 Eh
Thermal correction to Energy 0.638975 Eh
Thermal correction to Enthalpy 0.639920 Eh
Thermal correction to Gibbs Free Energy 0.541294 Eh
Sum of electronic and zero-point Energies -1632.105381 Eh
Sum of electronic and thermal Energies -1632.071710 Eh
Sum of electronic and thermal Enthalpies -1632.070766 Eh
Sum of electronic and thermal Free Energies -1632.169391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9072 -1.2583 -1.6407 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0595 -210.1339 -197.9935 6.4763 3.7098 -0.6558

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