GENERAL INFO

Title: 000270594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO3
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: -1071.31851586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0895 -2.3881 1.6082 5.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0712 -85.9824 -91.2256 4.2869 -10.5662 -2.7744

JOB |

Energies

Energy Value Units
SCF Done: -1071.31853654 Eh
Zero-point correction 0.168724 Eh
Thermal correction to Energy 0.181417 Eh
Thermal correction to Enthalpy 0.182361 Eh
Thermal correction to Gibbs Free Energy 0.126868 Eh
Sum of electronic and zero-point Energies -1071.149813 Eh
Sum of electronic and thermal Energies -1071.137119 Eh
Sum of electronic and thermal Enthalpies -1071.136175 Eh
Sum of electronic and thermal Free Energies -1071.191668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0601 -2.2764 -1.8293 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9597 -88.5718 -87.3259 -1.0376 -10.1847 2.8425

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