GENERAL INFO

Title: 000169982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 3
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: -994.031859017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9005 -2.4873 -1.2751 2.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5446 -77.2127 -77.3437 -4.6776 6.7229 1.0384

JOB |

Energies

Energy Value Units
SCF Done: -994.031850220 Eh
Zero-point correction 0.133668 Eh
Thermal correction to Energy 0.145211 Eh
Thermal correction to Enthalpy 0.146155 Eh
Thermal correction to Gibbs Free Energy 0.095111 Eh
Sum of electronic and zero-point Energies -993.898183 Eh
Sum of electronic and thermal Energies -993.886640 Eh
Sum of electronic and thermal Enthalpies -993.885695 Eh
Sum of electronic and thermal Free Energies -993.936739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 -2.4653 1.4265 2.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6632 -77.5777 -77.6890 4.3562 5.5389 -1.7949

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