GENERAL INFO

Title: cp3-ph2oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H10O3Os
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -893.279672651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0760 -0.0009 -0.1875 13.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2985 -12.0798 -125.7065 0.0021 0.4255 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -893.279672651 Eh
Zero-point correction 0.207772 Eh
Thermal correction to Energy 0.225006 Eh
Thermal correction to Enthalpy 0.225950 Eh
Thermal correction to Gibbs Free Energy 0.157655 Eh
Sum of electronic and zero-point Energies -893.071900 Eh
Sum of electronic and thermal Energies -893.054667 Eh
Sum of electronic and thermal Enthalpies -893.053723 Eh
Sum of electronic and thermal Free Energies -893.122018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0760 -0.0009 -0.1875 13.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2985 -12.0798 -125.7065 0.0021 0.4255 0.0000

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