GENERAL INFO

Title: 000210081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1597.58672306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0033 0.3414 -0.1657 4.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5441 -145.7640 -138.3730 -10.5912 17.4724 -1.5151

JOB |

Energies

Energy Value Units
SCF Done: -1597.58673718 Eh
Zero-point correction 0.241798 Eh
Thermal correction to Energy 0.263018 Eh
Thermal correction to Enthalpy 0.263962 Eh
Thermal correction to Gibbs Free Energy 0.188181 Eh
Sum of electronic and zero-point Energies -1597.344939 Eh
Sum of electronic and thermal Energies -1597.323720 Eh
Sum of electronic and thermal Enthalpies -1597.322775 Eh
Sum of electronic and thermal Free Energies -1597.398556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0211 0.0229 0.0053 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8722 -136.0115 -145.6001 15.0821 0.1082 -0.0410

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