GENERAL INFO

Title: 000183752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1031.12164226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0196 1.9223 0.7478 5.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2982 -75.2062 -75.0407 12.4829 3.7948 1.6138

JOB |

Energies

Energy Value Units
SCF Done: -1031.12169876 Eh
Zero-point correction 0.130874 Eh
Thermal correction to Energy 0.143084 Eh
Thermal correction to Enthalpy 0.144028 Eh
Thermal correction to Gibbs Free Energy 0.090167 Eh
Sum of electronic and zero-point Energies -1030.990825 Eh
Sum of electronic and thermal Energies -1030.978615 Eh
Sum of electronic and thermal Enthalpies -1030.977671 Eh
Sum of electronic and thermal Free Energies -1031.031532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0396 -1.6857 -1.0989 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4457 -75.4370 -74.5115 -12.2563 -6.2115 1.4836

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