GENERAL INFO

Title: /3n-cymephos/3n-cymephos-24-t5/3n-cymephos-24-t5-opt 3n-cymephos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4161
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.28394673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2964 0.3792 -1.4599 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1085 -273.5020 -277.3541 5.9679 2.6144 -3.3212

JOB |

Energies

Energy Value Units
SCF Done: -2228.28479009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4169 0.1150 -1.6239 2.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9954 -273.4409 -277.5732 7.1588 2.8425 -3.6397

JOB |

Energies

Energy Value Units
SCF Done: -2228.28479009 Eh
Zero-point correction 0.729463 Eh
Thermal correction to Energy 0.774345 Eh
Thermal correction to Enthalpy 0.775290 Eh
Thermal correction to Gibbs Free Energy 0.652041 Eh
Sum of electronic and zero-point Energies -2227.555327 Eh
Sum of electronic and thermal Energies -2227.510445 Eh
Sum of electronic and thermal Enthalpies -2227.509500 Eh
Sum of electronic and thermal Free Energies -2227.632749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4169 0.1150 -1.6238 2.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9954 -273.4408 -277.5731 7.1588 2.8425 -3.6397

Report data Creative Commons License
This HTML file Creative Commons License