GENERAL INFO

Title: 000079416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -1108.22273071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3773 -1.3741 -0.0282 3.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7928 -90.2656 -96.1691 -13.3338 0.3141 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1108.22274593 Eh
Zero-point correction 0.152072 Eh
Thermal correction to Energy 0.164709 Eh
Thermal correction to Enthalpy 0.165653 Eh
Thermal correction to Gibbs Free Energy 0.112190 Eh
Sum of electronic and zero-point Energies -1108.070673 Eh
Sum of electronic and thermal Energies -1108.058037 Eh
Sum of electronic and thermal Enthalpies -1108.057093 Eh
Sum of electronic and thermal Free Energies -1108.110556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2161 -1.7177 0.0069 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7049 -86.5326 -96.1596 14.7359 -0.0077 -0.0156

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