GENERAL INFO

Title: 000265120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O3
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: -1531.91669072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3406 -1.3746 0.6999 2.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5981 -106.8029 -96.6565 -1.7966 1.5136 2.9748

JOB |

Energies

Energy Value Units
SCF Done: -1531.91664855 Eh
Zero-point correction 0.179171 Eh
Thermal correction to Energy 0.194910 Eh
Thermal correction to Enthalpy 0.195854 Eh
Thermal correction to Gibbs Free Energy 0.134243 Eh
Sum of electronic and zero-point Energies -1531.737477 Eh
Sum of electronic and thermal Energies -1531.721739 Eh
Sum of electronic and thermal Enthalpies -1531.720795 Eh
Sum of electronic and thermal Free Energies -1531.782406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2573 -1.6499 -0.2067 2.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2211 -106.9405 -95.8194 0.3499 0.7824 -1.7165

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