GENERAL INFO

Title: /Profile_with_added_AsPh3 TS1_extraAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342842
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C79H60As4Cl3F3AuORh
Calculation type: Geometry optimization TS
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: -13979.6908342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9979 4.6783 4.1092 6.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-560.1594 -577.8454 -606.1490 1.9036 -6.3337 5.8382

JOB |

Energies

Energy Value Units
SCF Done: -13979.6908342 Eh
Zero-point correction 1.172191 Eh
Thermal correction to Energy 1.259059 Eh
Thermal correction to Enthalpy 1.260003 Eh
Thermal correction to Gibbs Free Energy 1.037463 Eh
Sum of electronic and zero-point Energies -13978.518644 Eh
Sum of electronic and thermal Energies -13978.431776 Eh
Sum of electronic and thermal Enthalpies -13978.430831 Eh
Sum of electronic and thermal Free Energies -13978.653372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9979 4.6783 4.1092 6.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-560.1594 -577.8454 -606.1490 1.9036 -6.3337 5.8382

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