GENERAL INFO

Title: /Profile_without_added_AsPh3 I3_noAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342854
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C61H45As3Cl3F3AuORh
Calculation type: Geometry optimization Minimum
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: -11051.5157718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2646 -1.2263 -4.0138 5.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1847 -450.0688 -493.3728 5.1826 -4.4800 -7.0607

JOB |

Energies

Energy Value Units
SCF Done: -11051.5157718 Eh
Zero-point correction 0.894290 Eh
Thermal correction to Energy 0.964490 Eh
Thermal correction to Enthalpy 0.965434 Eh
Thermal correction to Gibbs Free Energy 0.777658 Eh
Sum of electronic and zero-point Energies -11050.621482 Eh
Sum of electronic and thermal Energies -11050.551282 Eh
Sum of electronic and thermal Enthalpies -11050.550338 Eh
Sum of electronic and thermal Free Energies -11050.738114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2646 -1.2263 -4.0138 5.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1846 -450.0688 -493.3727 5.1826 -4.4800 -7.0606

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