GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-24-t5 3m-tbudavephos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2326
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.18893088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3056 0.2443 0.1881 1.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5305 -269.4991 -262.8005 2.4913 0.3164 -2.2965

JOB |

Energies

Energy Value Units
SCF Done: -2168.18968285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 0.3500 0.2013 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2076 -269.7171 -262.4180 0.5772 0.4159 -0.7127

JOB |

Energies

Energy Value Units
SCF Done: -2168.18968285 Eh
Zero-point correction 0.698459 Eh
Thermal correction to Energy 0.745828 Eh
Thermal correction to Enthalpy 0.746772 Eh
Thermal correction to Gibbs Free Energy 0.620811 Eh
Sum of electronic and zero-point Energies -2167.491224 Eh
Sum of electronic and thermal Energies -2167.443855 Eh
Sum of electronic and thermal Enthalpies -2167.442911 Eh
Sum of electronic and thermal Free Energies -2167.568871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 0.3500 0.2013 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2076 -269.7170 -262.4180 0.5772 0.4160 -0.7127

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