GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-16-t2-h2o/3u-tbumephos-16-t2-h2o-opt 3u-tbumephos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3733
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.73323241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4227 -1.6229 -1.0511 3.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6638 -252.0207 -254.8161 -1.3327 0.3492 6.1073

JOB |

Energies

Energy Value Units
SCF Done: -2073.73323241 Eh
Zero-point correction 0.654882 Eh
Thermal correction to Energy 0.698803 Eh
Thermal correction to Enthalpy 0.699747 Eh
Thermal correction to Gibbs Free Energy 0.580567 Eh
Sum of electronic and zero-point Energies -2073.078350 Eh
Sum of electronic and thermal Energies -2073.034429 Eh
Sum of electronic and thermal Enthalpies -2073.033485 Eh
Sum of electronic and thermal Free Energies -2073.152666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4227 -1.6229 -1.0511 3.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6649 -252.0207 -254.8161 -1.3327 0.3491 6.1073

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