GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-13-t1 9c-etjohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/558
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H30BO4PPd
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: -1801.25564688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4524 0.5927 1.4941 4.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9954 -203.4003 -208.3158 1.8008 -7.6542 -3.4473

JOB |

Energies

Energy Value Units
SCF Done: -1801.25564688 Eh
Zero-point correction 0.493270 Eh
Thermal correction to Energy 0.528334 Eh
Thermal correction to Enthalpy 0.529279 Eh
Thermal correction to Gibbs Free Energy 0.425197 Eh
Sum of electronic and zero-point Energies -1800.762377 Eh
Sum of electronic and thermal Energies -1800.727313 Eh
Sum of electronic and thermal Enthalpies -1800.726368 Eh
Sum of electronic and thermal Free Energies -1800.830450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4524 0.5927 1.4941 4.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9954 -203.4003 -208.3158 1.8007 -7.6542 -3.4473

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