GENERAL INFO

Title: 000029042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -881.769762371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2792 -2.5865 0.3626 5.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9947 -65.7690 -72.5321 -7.6447 0.7114 -4.6906

JOB |

Energies

Energy Value Units
SCF Done: -881.769807351 Eh
Zero-point correction 0.131340 Eh
Thermal correction to Energy 0.141037 Eh
Thermal correction to Enthalpy 0.141981 Eh
Thermal correction to Gibbs Free Energy 0.094933 Eh
Sum of electronic and zero-point Energies -881.638467 Eh
Sum of electronic and thermal Energies -881.628770 Eh
Sum of electronic and thermal Enthalpies -881.627826 Eh
Sum of electronic and thermal Free Energies -881.674874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6406 -1.6962 0.0076 5.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2443 -60.6696 -74.4477 -1.8197 0.0098 0.0615

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