GENERAL INFO

Title: /Profile_with_added_AsPh3 I1_extraAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342846
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C79H60As4Cl3F3AuORh
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: -13979.7173623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8120 -2.1991 -3.7757 7.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-562.0821 -580.3777 -599.2615 -17.8272 12.2829 7.5298

JOB |

Energies

Energy Value Units
SCF Done: -13979.7173623 Eh
Zero-point correction 1.173875 Eh
Thermal correction to Energy 1.261012 Eh
Thermal correction to Enthalpy 1.261956 Eh
Thermal correction to Gibbs Free Energy 1.041975 Eh
Sum of electronic and zero-point Energies -13978.543487 Eh
Sum of electronic and thermal Energies -13978.456350 Eh
Sum of electronic and thermal Enthalpies -13978.455406 Eh
Sum of electronic and thermal Free Energies -13978.675387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8120 -2.1991 -3.7757 7.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-562.0819 -580.3774 -599.2614 -17.8273 12.2829 7.5298

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