GENERAL INFO

Title: /Profile_with_added_AsPh3 I3_extraAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342844
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: -13979.7282909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -6.8502 1.8510 7.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-586.9361 -573.9592 -593.1512 10.2187 -7.4468 19.4707

JOB |

Energies

Energy Value Units
SCF Done: -13979.7282909 Eh
Zero-point correction 1.174109 Eh
Thermal correction to Energy 1.261413 Eh
Thermal correction to Enthalpy 1.262357 Eh
Thermal correction to Gibbs Free Energy 1.038917 Eh
Sum of electronic and zero-point Energies -13978.554182 Eh
Sum of electronic and thermal Energies -13978.466878 Eh
Sum of electronic and thermal Enthalpies -13978.465934 Eh
Sum of electronic and thermal Free Energies -13978.689374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -6.8502 1.8510 7.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-586.9362 -573.9593 -593.1513 10.2187 -7.4468 19.4707

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