GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-19-t3/3u-tbumephos-19-t3-opt 3u-tbumephos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3727
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: -1821.67314966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8251 -2.4777 -2.6115 4.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5962 -225.1681 -231.1095 3.5561 -2.7403 -4.1105

JOB |

Energies

Energy Value Units
SCF Done: -1821.67418962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9108 -2.5862 -2.5250 4.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0417 -227.0436 -229.7468 4.6652 -2.7681 -3.0504

JOB |

Energies

Energy Value Units
SCF Done: -1821.67418962 Eh
Zero-point correction 0.605917 Eh
Thermal correction to Energy 0.644068 Eh
Thermal correction to Enthalpy 0.645012 Eh
Thermal correction to Gibbs Free Energy 0.538288 Eh
Sum of electronic and zero-point Energies -1821.068272 Eh
Sum of electronic and thermal Energies -1821.030122 Eh
Sum of electronic and thermal Enthalpies -1821.029177 Eh
Sum of electronic and thermal Free Energies -1821.135901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9108 -2.5862 -2.5250 4.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0414 -227.0437 -229.7468 4.6654 -2.7682 -3.0504

Report data Creative Commons License
This HTML file Creative Commons License