GENERAL INFO

Title: 000230778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO2
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: -1072.32616597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3820 3.6099 0.5423 3.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0374 -92.3461 -96.5731 -8.8039 1.4699 -0.1836

JOB |

Energies

Energy Value Units
SCF Done: -1072.32616680 Eh
Zero-point correction 0.176302 Eh
Thermal correction to Energy 0.189313 Eh
Thermal correction to Enthalpy 0.190258 Eh
Thermal correction to Gibbs Free Energy 0.135561 Eh
Sum of electronic and zero-point Energies -1072.149864 Eh
Sum of electronic and thermal Energies -1072.136853 Eh
Sum of electronic and thermal Enthalpies -1072.135909 Eh
Sum of electronic and thermal Free Energies -1072.190606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1340 3.2678 -0.0015 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8378 -86.0952 -96.7636 9.6824 -0.0003 0.0118

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