GENERAL INFO

Title: 000159035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 O 7
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: -1489.65011164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6256 0.0056 -0.5780 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4733 -132.9939 -130.1618 -13.5797 -1.5046 2.3494

JOB |

Energies

Energy Value Units
SCF Done: -1489.65007196 Eh
Zero-point correction 0.268191 Eh
Thermal correction to Energy 0.288774 Eh
Thermal correction to Enthalpy 0.289718 Eh
Thermal correction to Gibbs Free Energy 0.214756 Eh
Sum of electronic and zero-point Energies -1489.381881 Eh
Sum of electronic and thermal Energies -1489.361298 Eh
Sum of electronic and thermal Enthalpies -1489.360354 Eh
Sum of electronic and thermal Free Energies -1489.435316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6005 0.3888 0.6044 3.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1131 -129.7604 -130.6036 16.4063 0.2088 2.5364

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