GENERAL INFO

Title: /BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1_prodr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194318
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2742.83938082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0094 -0.3998 1.9401 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4558 -256.0783 -260.7727 -0.9747 8.0669 -1.9052

JOB |

Energies

Energy Value Units
SCF Done: -2742.83938082 Eh
Zero-point correction 0.628664 Eh
Thermal correction to Energy 0.674375 Eh
Thermal correction to Enthalpy 0.675319 Eh
Thermal correction to Gibbs Free Energy 0.554267 Eh
Sum of electronic and zero-point Energies -2742.210716 Eh
Sum of electronic and thermal Energies -2742.165006 Eh
Sum of electronic and thermal Enthalpies -2742.164061 Eh
Sum of electronic and thermal Free Energies -2742.285114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0094 -0.3998 1.9401 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4558 -256.0783 -260.7727 -0.9747 8.0670 -1.9052

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