GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-09-c3/3f-pcy2tbu-09-c3-opt 3f-pcy2tbu-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4757
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: -1632.72676345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1260 4.3446 -2.9719 5.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0135 -211.1226 -197.5008 1.7815 2.5128 2.9429

JOB |

Energies

Energy Value Units
SCF Done: -1632.72676345 Eh
Zero-point correction 0.604509 Eh
Thermal correction to Energy 0.637992 Eh
Thermal correction to Enthalpy 0.638936 Eh
Thermal correction to Gibbs Free Energy 0.541498 Eh
Sum of electronic and zero-point Energies -1632.122255 Eh
Sum of electronic and thermal Energies -1632.088772 Eh
Sum of electronic and thermal Enthalpies -1632.087828 Eh
Sum of electronic and thermal Free Energies -1632.185266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1260 4.3446 -2.9719 5.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0135 -211.1226 -197.5010 1.7815 2.5129 2.9429

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