GENERAL INFO

Title: 000076270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 O 3
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: -1185.50565832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4103 0.8159 1.2769 5.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5669 -103.6423 -100.6173 3.1894 2.8491 7.1272

JOB |

Energies

Energy Value Units
SCF Done: -1185.50566533 Eh
Zero-point correction 0.184818 Eh
Thermal correction to Energy 0.199530 Eh
Thermal correction to Enthalpy 0.200474 Eh
Thermal correction to Gibbs Free Energy 0.139001 Eh
Sum of electronic and zero-point Energies -1185.320847 Eh
Sum of electronic and thermal Energies -1185.306135 Eh
Sum of electronic and thermal Enthalpies -1185.305191 Eh
Sum of electronic and thermal Free Energies -1185.366665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3273 -1.7823 0.0841 5.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7528 -95.0289 -109.4220 2.8435 0.7527 -0.0476

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