GENERAL INFO

Title: /M06_calculations TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C31H28BO4PPd
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: -1990.99294545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1425 5.1219 2.1853 5.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1059 -226.6998 -218.9138 2.9479 9.4701 -5.5194

JOB |

Energies

Energy Value Units
SCF Done: -1990.99294545 Eh
Zero-point correction 0.515092 Eh
Thermal correction to Energy 0.549810 Eh
Thermal correction to Enthalpy 0.550755 Eh
Thermal correction to Gibbs Free Energy 0.449699 Eh
Sum of electronic and zero-point Energies -1990.477853 Eh
Sum of electronic and thermal Energies -1990.443135 Eh
Sum of electronic and thermal Enthalpies -1990.442191 Eh
Sum of electronic and thermal Free Energies -1990.543247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1425 5.1219 2.1853 5.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1058 -226.6996 -218.9138 2.9481 9.4701 -5.5194

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