GENERAL INFO

Title: /M06_calculations TS8a3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248655
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: -2721.88694641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6557 3.3556 7.1528 9.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.2267 -311.9408 -322.4233 -5.6651 31.5545 -11.3609

JOB |

Energies

Energy Value Units
SCF Done: -2721.88694641 Eh
Zero-point correction 0.774412 Eh
Thermal correction to Energy 0.826058 Eh
Thermal correction to Enthalpy 0.827002 Eh
Thermal correction to Gibbs Free Energy 0.685996 Eh
Sum of electronic and zero-point Energies -2721.112534 Eh
Sum of electronic and thermal Energies -2721.060888 Eh
Sum of electronic and thermal Enthalpies -2721.059944 Eh
Sum of electronic and thermal Free Energies -2721.200950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6557 3.3556 7.1528 9.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.2268 -311.9408 -322.4234 -5.6652 31.5545 -11.3609

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