GENERAL INFO

Title: /Profile_with_added_AsPh3 I1_extraAsPh3_cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342848
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C79H60As4Cl2F3AuORh
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -13519.3396421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2489 -5.1958 2.1439 7.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.9933 -521.4122 -508.7601 3.3691 2.4130 7.7714

JOB |

Energies

Energy Value Units
SCF Done: -13519.3396421 Eh
Zero-point correction 1.173375 Eh
Thermal correction to Energy 1.258910 Eh
Thermal correction to Enthalpy 1.259854 Eh
Thermal correction to Gibbs Free Energy 1.040686 Eh
Sum of electronic and zero-point Energies -13518.166267 Eh
Sum of electronic and thermal Energies -13518.080732 Eh
Sum of electronic and thermal Enthalpies -13518.079788 Eh
Sum of electronic and thermal Free Energies -13518.298956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2489 -5.1958 2.1439 7.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.9930 -521.4119 -508.7599 3.3691 2.4130 7.7714

Report data Creative Commons License
This HTML file Creative Commons License