GENERAL INFO

Title: /3q-ruphos/3q-ruphos-21-t4/3q-ruphos-21-t4-opt 3q-ruphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4005
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H53O4PPd
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: -2322.59899277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3472 0.0014 0.9516 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.4877 -289.2093 -280.4898 7.1221 -2.4754 4.5046

JOB |

Energies

Energy Value Units
SCF Done: -2322.59899277 Eh
Zero-point correction 0.825775 Eh
Thermal correction to Energy 0.874351 Eh
Thermal correction to Enthalpy 0.875295 Eh
Thermal correction to Gibbs Free Energy 0.744480 Eh
Sum of electronic and zero-point Energies -2321.773218 Eh
Sum of electronic and thermal Energies -2321.724642 Eh
Sum of electronic and thermal Enthalpies -2321.723697 Eh
Sum of electronic and thermal Free Energies -2321.854513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3472 0.0014 0.9516 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.4876 -289.2092 -280.4897 7.1221 -2.4755 4.5046

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