GENERAL INFO

Title: /Profile_without_added_AsPh3 TS1_noAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342852
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C61H45As3Cl3F3AuORh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -11051.5009392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1683 -0.7365 2.6973 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.0213 -461.7134 -492.1800 -13.8080 -2.5917 14.2800

JOB |

Energies

Energy Value Units
SCF Done: -11051.5009392 Eh
Zero-point correction 0.893334 Eh
Thermal correction to Energy 0.962694 Eh
Thermal correction to Enthalpy 0.963638 Eh
Thermal correction to Gibbs Free Energy 0.780385 Eh
Sum of electronic and zero-point Energies -11050.607605 Eh
Sum of electronic and thermal Energies -11050.538245 Eh
Sum of electronic and thermal Enthalpies -11050.537301 Eh
Sum of electronic and thermal Free Energies -11050.720554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1683 -0.7365 2.6973 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.0212 -461.7133 -492.1799 -13.8080 -2.5918 14.2800

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