GENERAL INFO

Title: /3h-ruphos/3h-ruphos-06-c2-h2o 3h-ruphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2442
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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: -2574.68812989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9320 4.8410 0.2074 7.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1165 -318.6985 -313.2859 5.7664 -0.6734 -4.4308

JOB |

Energies

Energy Value Units
SCF Done: -2574.68812989 Eh
Zero-point correction 0.877721 Eh
Thermal correction to Energy 0.930714 Eh
Thermal correction to Enthalpy 0.931658 Eh
Thermal correction to Gibbs Free Energy 0.792066 Eh
Sum of electronic and zero-point Energies -2573.810409 Eh
Sum of electronic and thermal Energies -2573.757416 Eh
Sum of electronic and thermal Enthalpies -2573.756472 Eh
Sum of electronic and thermal Free Energies -2573.896064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9320 4.8410 0.2074 7.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1171 -318.6987 -313.2860 5.7663 -0.6735 -4.4308

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