GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-24-t5/3u-tbumephos-24-t5-opt 3u-tbumephos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3717
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: -2073.71152039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1283 -1.1955 -0.8795 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0096 -241.8676 -253.0291 -3.7172 2.6278 -3.1987

JOB |

Energies

Energy Value Units
SCF Done: -2073.71272146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9710 -1.2456 -1.2663 2.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3930 -241.4770 -257.1609 -3.7370 4.3009 -2.2531

JOB |

Energies

Energy Value Units
SCF Done: -2073.71272146 Eh
Zero-point correction 0.655024 Eh
Thermal correction to Energy 0.698299 Eh
Thermal correction to Enthalpy 0.699243 Eh
Thermal correction to Gibbs Free Energy 0.581901 Eh
Sum of electronic and zero-point Energies -2073.057698 Eh
Sum of electronic and thermal Energies -2073.014423 Eh
Sum of electronic and thermal Enthalpies -2073.013479 Eh
Sum of electronic and thermal Free Energies -2073.130821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9710 -1.2456 -1.2663 2.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3930 -241.4770 -257.1609 -3.7369 4.3009 -2.2532

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