GENERAL INFO

Title: 000093909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64819
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: -1146.49537028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7765 -0.6453 -1.1545 1.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9444 -94.4089 -99.7931 -9.2348 8.5564 -1.6140

JOB |

Energies

Energy Value Units
SCF Done: -1146.49530873 Eh
Zero-point correction 0.168710 Eh
Thermal correction to Energy 0.184258 Eh
Thermal correction to Enthalpy 0.185202 Eh
Thermal correction to Gibbs Free Energy 0.122860 Eh
Sum of electronic and zero-point Energies -1146.326599 Eh
Sum of electronic and thermal Energies -1146.311051 Eh
Sum of electronic and thermal Enthalpies -1146.310107 Eh
Sum of electronic and thermal Free Energies -1146.372448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7718 0.4633 -1.2422 1.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5725 -91.6269 -99.7968 -13.0951 -7.0221 1.5058

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