GENERAL INFO

Title: 000262373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClO7
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: -1527.73095662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0503 0.5494 -0.5797 4.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4045 -141.2059 -128.2024 -14.9622 10.1932 8.7614

JOB |

Energies

Energy Value Units
SCF Done: -1527.73095765 Eh
Zero-point correction 0.267921 Eh
Thermal correction to Energy 0.292631 Eh
Thermal correction to Enthalpy 0.293576 Eh
Thermal correction to Gibbs Free Energy 0.208024 Eh
Sum of electronic and zero-point Energies -1527.463036 Eh
Sum of electronic and thermal Energies -1527.438326 Eh
Sum of electronic and thermal Enthalpies -1527.437382 Eh
Sum of electronic and thermal Free Energies -1527.522934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0528 -0.6881 0.3827 4.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0055 -145.2052 -124.0923 18.3205 -3.7794 1.8194

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