GENERAL INFO

Title: /3q-ruphos/3q-ruphos-99-lig/3q-ruphos-99-lig-opt 3q-ruphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3995
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H43O2P
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: -1658.08388659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6721 0.0925 0.4245 0.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0043 -205.6176 -206.0831 3.6782 -1.0560 3.9997

JOB |

Energies

Energy Value Units
SCF Done: -1658.08388659 Eh
Zero-point correction 0.652276 Eh
Thermal correction to Energy 0.686713 Eh
Thermal correction to Enthalpy 0.687657 Eh
Thermal correction to Gibbs Free Energy 0.586837 Eh
Sum of electronic and zero-point Energies -1657.431610 Eh
Sum of electronic and thermal Energies -1657.397174 Eh
Sum of electronic and thermal Enthalpies -1657.396230 Eh
Sum of electronic and thermal Free Energies -1657.497050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6720 0.0925 0.4245 0.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0042 -205.6176 -206.0829 3.6782 -1.0560 3.9997

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