GENERAL INFO

Title: 000142599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76263
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: -881.810198806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6451 2.7203 -0.0001 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3201 -64.9371 -71.1819 -10.8459 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -881.810200343 Eh
Zero-point correction 0.132885 Eh
Thermal correction to Energy 0.141926 Eh
Thermal correction to Enthalpy 0.142870 Eh
Thermal correction to Gibbs Free Energy 0.097839 Eh
Sum of electronic and zero-point Energies -881.677315 Eh
Sum of electronic and thermal Energies -881.668274 Eh
Sum of electronic and thermal Enthalpies -881.667330 Eh
Sum of electronic and thermal Free Energies -881.712361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6781 2.7122 0.0001 2.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1064 -64.9401 -71.1818 11.7283 0.0007 -0.0002

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