GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee06-ec2-h2o/3t-tbujohnphos-6omee06-ec2-h2o-opt 3t_tbujohnphos_6omee06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5253
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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: -2383.02125621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9096 2.2101 -0.2043 7.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1840 -277.0633 -282.2705 -7.2327 11.6177 -8.1273

JOB |

Energies

Energy Value Units
SCF Done: -2383.02125621 Eh
Zero-point correction 0.804135 Eh
Thermal correction to Energy 0.854936 Eh
Thermal correction to Enthalpy 0.855880 Eh
Thermal correction to Gibbs Free Energy 0.721394 Eh
Sum of electronic and zero-point Energies -2382.217121 Eh
Sum of electronic and thermal Energies -2382.166320 Eh
Sum of electronic and thermal Enthalpies -2382.165376 Eh
Sum of electronic and thermal Free Energies -2382.299862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9097 2.2101 -0.2042 7.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1837 -277.0631 -282.2702 -7.2329 11.6178 -8.1276

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