GENERAL INFO

Title: /M06_calculations F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C42H37BO4P2Pd
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: -2756.60961692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0874 0.5649 -0.1626 8.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1758 -284.7859 -287.2757 -4.0701 18.0261 -0.8222

JOB |

Energies

Energy Value Units
SCF Done: -2756.60961692 Eh
Zero-point correction 0.681079 Eh
Thermal correction to Energy 0.727415 Eh
Thermal correction to Enthalpy 0.728360 Eh
Thermal correction to Gibbs Free Energy 0.596104 Eh
Sum of electronic and zero-point Energies -2755.928537 Eh
Sum of electronic and thermal Energies -2755.882201 Eh
Sum of electronic and thermal Enthalpies -2755.881257 Eh
Sum of electronic and thermal Free Energies -2756.013513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0874 0.5649 -0.1626 8.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1757 -284.7858 -287.2757 -4.0701 18.0261 -0.8222

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