GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-09-c3/3u-tbumephos-09-c3-opt 3u-tbumephos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3747
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O2PPd
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: -1821.69250502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8983 2.7003 1.6378 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3160 -224.0860 -230.8126 -1.3620 1.7217 -5.6217

JOB |

Energies

Energy Value Units
SCF Done: -1821.69250502 Eh
Zero-point correction 0.605809 Eh
Thermal correction to Energy 0.643720 Eh
Thermal correction to Enthalpy 0.644664 Eh
Thermal correction to Gibbs Free Energy 0.539046 Eh
Sum of electronic and zero-point Energies -1821.086696 Eh
Sum of electronic and thermal Energies -1821.048785 Eh
Sum of electronic and thermal Enthalpies -1821.047841 Eh
Sum of electronic and thermal Free Energies -1821.153459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8982 2.7003 1.6378 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3162 -224.0860 -230.8126 -1.3620 1.7216 -5.6217

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