GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-99-lig/3u-tbumephos-99-lig-opt 3u-tbumephos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3713
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C21H29P
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: -1157.17293048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1434 -1.0453 0.4741 1.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9348 -138.9961 -140.2877 -2.6878 1.2146 -2.7143

JOB |

Energies

Energy Value Units
SCF Done: -1157.17293048 Eh
Zero-point correction 0.431809 Eh
Thermal correction to Energy 0.456137 Eh
Thermal correction to Enthalpy 0.457081 Eh
Thermal correction to Gibbs Free Energy 0.380691 Eh
Sum of electronic and zero-point Energies -1156.741121 Eh
Sum of electronic and thermal Energies -1156.716793 Eh
Sum of electronic and thermal Enthalpies -1156.715849 Eh
Sum of electronic and thermal Free Energies -1156.792240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1434 -1.0453 0.4741 1.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9348 -138.9962 -140.2877 -2.6879 1.2146 -2.7143

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