GENERAL INFO

Title: /Profile_without_added_AsPh3 I4_noAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342853
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: -11051.5358839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9588 1.8650 -4.7072 7.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.8417 -453.3793 -501.0887 0.3517 9.0071 9.1913

JOB |

Energies

Energy Value Units
SCF Done: -11051.5358839 Eh
Zero-point correction 0.895266 Eh
Thermal correction to Energy 0.965228 Eh
Thermal correction to Enthalpy 0.966172 Eh
Thermal correction to Gibbs Free Energy 0.777429 Eh
Sum of electronic and zero-point Energies -11050.640618 Eh
Sum of electronic and thermal Energies -11050.570656 Eh
Sum of electronic and thermal Enthalpies -11050.569712 Eh
Sum of electronic and thermal Free Energies -11050.758455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9588 1.8650 -4.7072 7.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.8418 -453.3794 -501.0888 0.3517 9.0072 9.1914

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