GENERAL INFO

Title: 000243554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClO6
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: -1300.36267991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5035 -2.1559 -4.0672 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8288 -104.0900 -111.4747 -1.9637 1.5552 6.8514

JOB |

Energies

Energy Value Units
SCF Done: -1300.36266307 Eh
Zero-point correction 0.243292 Eh
Thermal correction to Energy 0.263710 Eh
Thermal correction to Enthalpy 0.264655 Eh
Thermal correction to Gibbs Free Energy 0.190900 Eh
Sum of electronic and zero-point Energies -1300.119371 Eh
Sum of electronic and thermal Energies -1300.098953 Eh
Sum of electronic and thermal Enthalpies -1300.098009 Eh
Sum of electronic and thermal Free Energies -1300.171763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 3.0180 -3.3200 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3042 -103.1523 -111.7438 0.8774 -3.9492 -4.4381

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