GENERAL INFO

Title: 000032579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 O 2
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: -955.692480838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4990 0.3574 -0.0063 3.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8384 -76.1524 -77.4460 -9.7239 -0.0061 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -955.692483224 Eh
Zero-point correction 0.112121 Eh
Thermal correction to Energy 0.122947 Eh
Thermal correction to Enthalpy 0.123892 Eh
Thermal correction to Gibbs Free Energy 0.073175 Eh
Sum of electronic and zero-point Energies -955.580362 Eh
Sum of electronic and thermal Energies -955.569536 Eh
Sum of electronic and thermal Enthalpies -955.568592 Eh
Sum of electronic and thermal Free Energies -955.619308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4846 -0.4777 0.0044 3.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6210 -75.1862 -77.4463 -11.2927 -0.0252 -0.0282

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