GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-08-c3-boh3/3u-tbumephos-08-c3-boh3-opt 3u-tbumephos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3749
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.75546700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4117 -3.6321 1.4167 4.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8037 -245.7431 -250.2645 5.0509 -9.1522 7.8308

JOB |

Energies

Energy Value Units
SCF Done: -2073.75546700 Eh
Zero-point correction 0.656170 Eh
Thermal correction to Energy 0.699262 Eh
Thermal correction to Enthalpy 0.700206 Eh
Thermal correction to Gibbs Free Energy 0.583730 Eh
Sum of electronic and zero-point Energies -2073.099297 Eh
Sum of electronic and thermal Energies -2073.056205 Eh
Sum of electronic and thermal Enthalpies -2073.055261 Eh
Sum of electronic and thermal Free Energies -2073.171737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4117 -3.6321 1.4167 4.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8039 -245.7430 -250.2645 5.0511 -9.1522 7.8308

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