GENERAL INFO

Title: /Reactants AsPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342862
Program: Gaussian 09 AS64L-G09RevD.01
Author: Peñas-Defrutos, Marconi N.
Formula: C18H15As
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: -2928.15410364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -0.0204 1.4148 1.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1665 -112.7702 -117.8090 -0.1561 0.0321 0.2139

JOB |

Energies

Energy Value Units
SCF Done: -2928.15410364 Eh
Zero-point correction 0.277439 Eh
Thermal correction to Energy 0.293484 Eh
Thermal correction to Enthalpy 0.294429 Eh
Thermal correction to Gibbs Free Energy 0.230445 Eh
Sum of electronic and zero-point Energies -2927.876664 Eh
Sum of electronic and thermal Energies -2927.860619 Eh
Sum of electronic and thermal Enthalpies -2927.859675 Eh
Sum of electronic and thermal Free Energies -2927.923659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -0.0204 1.4147 1.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1665 -112.7703 -117.8090 -0.1561 0.0321 0.2139

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