GENERAL INFO

Title: /M06_calculations TS11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C42H37BO4P2Pd
Calculation type: Geometry optimization TS
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: -2756.58760518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7756 1.2435 3.7655 4.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8714 -273.0630 -307.7383 18.7116 2.1394 7.4125

JOB |

Energies

Energy Value Units
SCF Done: -2756.58760518 Eh
Zero-point correction 0.678298 Eh
Thermal correction to Energy 0.723653 Eh
Thermal correction to Enthalpy 0.724598 Eh
Thermal correction to Gibbs Free Energy 0.596660 Eh
Sum of electronic and zero-point Energies -2755.909307 Eh
Sum of electronic and thermal Energies -2755.863952 Eh
Sum of electronic and thermal Enthalpies -2755.863008 Eh
Sum of electronic and thermal Free Energies -2755.990945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7756 1.2435 3.7656 4.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8711 -273.0630 -307.7385 18.7116 2.1395 7.4126

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