GENERAL INFO

Title: /Profile_with_added_AsPh3 I2_extraAsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342845
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: -13979.6995850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 7.5542 -4.0704 8.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-567.9384 -586.8888 -596.2740 5.3770 -3.4445 -10.8313

JOB |

Energies

Energy Value Units
SCF Done: -13979.6995850 Eh
Zero-point correction 1.174513 Eh
Thermal correction to Energy 1.261372 Eh
Thermal correction to Enthalpy 1.262316 Eh
Thermal correction to Gibbs Free Energy 1.044627 Eh
Sum of electronic and zero-point Energies -13978.525072 Eh
Sum of electronic and thermal Energies -13978.438213 Eh
Sum of electronic and thermal Enthalpies -13978.437269 Eh
Sum of electronic and thermal Free Energies -13978.654958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 7.5542 -4.0704 8.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-567.9385 -586.8891 -596.2741 5.3769 -3.4445 -10.8313

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