GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-13-t1/3aa-adbrettphos-13-t1-opt 3aa-adbrettphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5125
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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: -3003.58054759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8436 4.3321 -1.6641 6.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6545 -374.2443 -399.0499 11.1743 5.1927 -2.2537

JOB |

Energies

Energy Value Units
SCF Done: -3003.58054759 Eh
Zero-point correction 1.129098 Eh
Thermal correction to Energy 1.191395 Eh
Thermal correction to Enthalpy 1.192339 Eh
Thermal correction to Gibbs Free Energy 1.036293 Eh
Sum of electronic and zero-point Energies -3002.451449 Eh
Sum of electronic and thermal Energies -3002.389153 Eh
Sum of electronic and thermal Enthalpies -3002.388209 Eh
Sum of electronic and thermal Free Energies -3002.544255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8436 4.3321 -1.6642 6.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6543 -374.2441 -399.0498 11.1744 5.1928 -2.2537

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