GENERAL INFO

Title: 000134557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1072.54498965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1088 2.9197 -0.8348 3.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3252 -88.0147 -94.7091 -0.1350 0.3277 -4.1596

JOB |

Energies

Energy Value Units
SCF Done: -1072.54497855 Eh
Zero-point correction 0.191047 Eh
Thermal correction to Energy 0.204751 Eh
Thermal correction to Enthalpy 0.205695 Eh
Thermal correction to Gibbs Free Energy 0.147448 Eh
Sum of electronic and zero-point Energies -1072.353931 Eh
Sum of electronic and thermal Energies -1072.340227 Eh
Sum of electronic and thermal Enthalpies -1072.339283 Eh
Sum of electronic and thermal Free Energies -1072.397530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1298 -2.8826 -0.9064 3.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2576 -88.9816 -93.8057 -1.9371 0.0568 4.8127

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