GENERAL INFO

Title: /Profile_without_added_AsPh3 I2_noAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342855
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: -11051.5135543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8181 0.1100 -0.3058 0.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.3645 -452.5091 -489.3418 -11.9795 2.9687 13.2092

JOB |

Energies

Energy Value Units
SCF Done: -11051.5135543 Eh
Zero-point correction 0.893184 Eh
Thermal correction to Energy 0.963552 Eh
Thermal correction to Enthalpy 0.964496 Eh
Thermal correction to Gibbs Free Energy 0.776721 Eh
Sum of electronic and zero-point Energies -11050.620370 Eh
Sum of electronic and thermal Energies -11050.550003 Eh
Sum of electronic and thermal Enthalpies -11050.549058 Eh
Sum of electronic and thermal Free Energies -11050.736833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8181 0.1100 -0.3057 0.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.3646 -452.5090 -489.3415 -11.9795 2.9686 13.2091

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