GENERAL INFO

Title: /Profile_with_added_AsPh3 I2_extraAsPh3_cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342847
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: -13519.3432251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 6.7127 3.4942 7.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-499.4706 -511.7237 -524.3526 6.5250 7.2277 -14.2578

JOB |

Energies

Energy Value Units
SCF Done: -13519.3432251 Eh
Zero-point correction 1.174763 Eh
Thermal correction to Energy 1.259635 Eh
Thermal correction to Enthalpy 1.260580 Eh
Thermal correction to Gibbs Free Energy 1.047019 Eh
Sum of electronic and zero-point Energies -13518.168462 Eh
Sum of electronic and thermal Energies -13518.083590 Eh
Sum of electronic and thermal Enthalpies -13518.082646 Eh
Sum of electronic and thermal Free Energies -13518.296206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 6.7127 3.4942 7.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-499.4711 -511.7241 -524.3529 6.5250 7.2277 -14.2579

Report data Creative Commons License
This HTML file Creative Commons License