GENERAL INFO

Title: /3e-pcy3/3e-pcy3-85-c2dim/3e-pcy3-85-c2dim-opt 3e-pcy3-85-c2dim-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4805
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C56H82O2P2Pd2
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: -3267.49176069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9891 0.0287 -2.6109 2.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.7075 -411.2111 -424.2792 16.7459 -1.7019 5.5850

JOB |

Energies

Energy Value Units
SCF Done: -3267.49176069 Eh
Zero-point correction 1.239289 Eh
Thermal correction to Energy 1.304102 Eh
Thermal correction to Enthalpy 1.305046 Eh
Thermal correction to Gibbs Free Energy 1.136752 Eh
Sum of electronic and zero-point Energies -3266.252471 Eh
Sum of electronic and thermal Energies -3266.187659 Eh
Sum of electronic and thermal Enthalpies -3266.186714 Eh
Sum of electronic and thermal Free Energies -3266.355008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9891 0.0287 -2.6109 2.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.7077 -411.2113 -424.2792 16.7460 -1.7020 5.5851

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