GENERAL INFO

Title: 000087740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 O 4
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: -1146.49346888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9965 -4.7908 0.4255 4.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2965 -94.0558 -93.6918 2.1698 -2.1873 0.8114

JOB |

Energies

Energy Value Units
SCF Done: -1146.49348536 Eh
Zero-point correction 0.170797 Eh
Thermal correction to Energy 0.186014 Eh
Thermal correction to Enthalpy 0.186958 Eh
Thermal correction to Gibbs Free Energy 0.126103 Eh
Sum of electronic and zero-point Energies -1146.322689 Eh
Sum of electronic and thermal Energies -1146.307472 Eh
Sum of electronic and thermal Enthalpies -1146.306528 Eh
Sum of electronic and thermal Free Energies -1146.367382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -4.7525 -0.2533 4.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2505 -91.9550 -93.6799 -2.2655 -2.1431 -0.9803

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