GENERAL INFO

Title: /M06_calculations IM13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C56H52B2O6P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -3474.02999229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4088 0.7452 5.8794 8.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.7264 -369.4952 -395.1548 -0.7367 2.6744 2.2643

JOB |

Energies

Energy Value Units
SCF Done: -3474.02999229 Eh
Zero-point correction 0.946912 Eh
Thermal correction to Energy 1.009140 Eh
Thermal correction to Enthalpy 1.010085 Eh
Thermal correction to Gibbs Free Energy 0.851163 Eh
Sum of electronic and zero-point Energies -3473.083080 Eh
Sum of electronic and thermal Energies -3473.020852 Eh
Sum of electronic and thermal Enthalpies -3473.019908 Eh
Sum of electronic and thermal Free Energies -3473.178829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4087 0.7452 5.8793 8.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.7266 -369.4955 -395.1550 -0.7365 2.6743 2.2642

Report data Creative Commons License
This HTML file Creative Commons License