GENERAL INFO

Title: /M06_calculations IM11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C38H37B2O6PPd
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: -2438.33169940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2274 -4.0953 0.9696 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4102 -275.8980 -287.0181 9.0192 -5.0057 2.1923

JOB |

Energies

Energy Value Units
SCF Done: -2438.33169940 Eh
Zero-point correction 0.671805 Eh
Thermal correction to Energy 0.717696 Eh
Thermal correction to Enthalpy 0.718640 Eh
Thermal correction to Gibbs Free Energy 0.591978 Eh
Sum of electronic and zero-point Energies -2437.659895 Eh
Sum of electronic and thermal Energies -2437.614004 Eh
Sum of electronic and thermal Enthalpies -2437.613059 Eh
Sum of electronic and thermal Free Energies -2437.739721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2274 -4.0953 0.9696 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4103 -275.8981 -287.0182 9.0192 -5.0057 2.1923

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