GENERAL INFO

Title: /M06_calculations TS9a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C48H42BO5PPd
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: -2721.92632809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 -3.7324 -3.2364 5.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2822 -331.3741 -323.1576 4.7016 3.7787 0.3872

JOB |

Energies

Energy Value Units
SCF Done: -2721.92632809 Eh
Zero-point correction 0.775539 Eh
Thermal correction to Energy 0.827068 Eh
Thermal correction to Enthalpy 0.828012 Eh
Thermal correction to Gibbs Free Energy 0.686236 Eh
Sum of electronic and zero-point Energies -2721.150789 Eh
Sum of electronic and thermal Energies -2721.099260 Eh
Sum of electronic and thermal Enthalpies -2721.098316 Eh
Sum of electronic and thermal Free Energies -2721.240092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 -3.7324 -3.2364 5.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2821 -331.3741 -323.1577 4.7016 3.7788 0.3872

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