GENERAL INFO

Title: 000254793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO4
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: -1260.62380147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8371 1.7310 0.9591 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6599 -103.6520 -114.1053 -5.6180 -5.0058 7.2057

JOB |

Energies

Energy Value Units
SCF Done: -1260.62379722 Eh
Zero-point correction 0.186818 Eh
Thermal correction to Energy 0.203344 Eh
Thermal correction to Enthalpy 0.204288 Eh
Thermal correction to Gibbs Free Energy 0.139583 Eh
Sum of electronic and zero-point Energies -1260.436979 Eh
Sum of electronic and thermal Energies -1260.420454 Eh
Sum of electronic and thermal Enthalpies -1260.419509 Eh
Sum of electronic and thermal Free Energies -1260.484214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7012 -2.0605 0.3896 2.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3835 -99.1294 -117.3146 -8.2948 3.1290 -2.9965

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