GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-45-p1-h2o/9e-pcbu3-45-p1-h2o-opt 9e-pcbu3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2937
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H52O2P2Pd
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: -2284.52788584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3506 -6.1329 0.7387 7.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.8057 -270.0431 -267.2583 -3.3348 3.5046 5.8203

JOB |

Energies

Energy Value Units
SCF Done: -2284.52788584 Eh
Zero-point correction 0.768941 Eh
Thermal correction to Energy 0.813660 Eh
Thermal correction to Enthalpy 0.814604 Eh
Thermal correction to Gibbs Free Energy 0.690595 Eh
Sum of electronic and zero-point Energies -2283.758945 Eh
Sum of electronic and thermal Energies -2283.714226 Eh
Sum of electronic and thermal Enthalpies -2283.713282 Eh
Sum of electronic and thermal Free Energies -2283.837291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3506 -6.1329 0.7386 7.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.8054 -270.0431 -267.2583 -3.3349 3.5047 5.8203

Report data Creative Commons License
This HTML file Creative Commons License