GENERAL INFO

Title: /M06_calculations IM15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C53H44OP2Pd
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: -2929.08268732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2474 -0.4538 0.9665 1.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5254 -332.5754 -329.6604 6.8252 5.6899 6.6219

JOB |

Energies

Energy Value Units
SCF Done: -2929.08268732 Eh
Zero-point correction 0.809883 Eh
Thermal correction to Energy 0.860594 Eh
Thermal correction to Enthalpy 0.861539 Eh
Thermal correction to Gibbs Free Energy 0.721156 Eh
Sum of electronic and zero-point Energies -2928.272804 Eh
Sum of electronic and thermal Energies -2928.222093 Eh
Sum of electronic and thermal Enthalpies -2928.221149 Eh
Sum of electronic and thermal Free Energies -2928.361531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2474 -0.4538 0.9665 1.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5255 -332.5755 -329.6603 6.8252 5.6899 6.6220

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