GENERAL INFO

Title: 000179158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 O 1
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: -959.087250134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7151 3.0514 2.7254 4.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8118 -81.1877 -80.1814 10.0544 8.0764 -4.9695

JOB |

Energies

Energy Value Units
SCF Done: -959.087217475 Eh
Zero-point correction 0.166754 Eh
Thermal correction to Energy 0.177351 Eh
Thermal correction to Enthalpy 0.178295 Eh
Thermal correction to Gibbs Free Energy 0.129202 Eh
Sum of electronic and zero-point Energies -958.920463 Eh
Sum of electronic and thermal Energies -958.909866 Eh
Sum of electronic and thermal Enthalpies -958.908922 Eh
Sum of electronic and thermal Free Energies -958.958015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4808 2.9330 2.2185 4.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8642 -76.6116 -79.0006 7.9880 6.5396 -2.8691

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