GENERAL INFO

Title: /3i-xphos/3i-xphos-08-c3-boh3 3i-xphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2414
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.20131512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 2.3465 2.4519 3.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.7834 -320.4654 -327.8250 -3.9648 5.4966 5.7167

JOB |

Energies

Energy Value Units
SCF Done: -2542.20143236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 2.2042 2.3239 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4882 -320.2083 -326.8146 -4.6280 5.5505 6.0132

JOB |

Energies

Energy Value Units
SCF Done: -2542.20143236 Eh
Zero-point correction 0.950155 Eh
Thermal correction to Energy 1.005633 Eh
Thermal correction to Enthalpy 1.006577 Eh
Thermal correction to Gibbs Free Energy 0.861870 Eh
Sum of electronic and zero-point Energies -2541.251278 Eh
Sum of electronic and thermal Energies -2541.195799 Eh
Sum of electronic and thermal Enthalpies -2541.194855 Eh
Sum of electronic and thermal Free Energies -2541.339563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0590 2.2042 2.3239 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.4884 -320.2084 -326.8146 -4.6280 5.5504 6.0132

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