GENERAL INFO

Title: /3g-sphos/3g-sphos-08-c3-boh3 3g-sphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2459
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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: -2417.73797168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9165 4.6417 -1.8339 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.1574 -285.4107 -283.2663 -4.8270 -6.4721 7.3113

JOB |

Energies

Energy Value Units
SCF Done: -2417.73797168 Eh
Zero-point correction 0.768682 Eh
Thermal correction to Energy 0.816091 Eh
Thermal correction to Enthalpy 0.817035 Eh
Thermal correction to Gibbs Free Energy 0.689624 Eh
Sum of electronic and zero-point Energies -2416.969290 Eh
Sum of electronic and thermal Energies -2416.921881 Eh
Sum of electronic and thermal Enthalpies -2416.920937 Eh
Sum of electronic and thermal Free Energies -2417.048348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9166 4.6417 -1.8339 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.1576 -285.4107 -283.2665 -4.8271 -6.4722 7.3113

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