GENERAL INFO

Title: 000189995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 O 5
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: -1338.23010198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2323 1.8058 -0.7348 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5198 -128.5825 -118.6782 15.6112 4.8022 -7.7287

JOB |

Energies

Energy Value Units
SCF Done: -1338.23010718 Eh
Zero-point correction 0.237740 Eh
Thermal correction to Energy 0.255894 Eh
Thermal correction to Enthalpy 0.256838 Eh
Thermal correction to Gibbs Free Energy 0.189977 Eh
Sum of electronic and zero-point Energies -1337.992367 Eh
Sum of electronic and thermal Energies -1337.974213 Eh
Sum of electronic and thermal Enthalpies -1337.973269 Eh
Sum of electronic and thermal Free Energies -1338.040130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3897 1.0544 1.4005 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9426 -136.1174 -115.0862 -11.6431 -1.8411 -1.3229

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