GENERAL INFO

Title: 000075866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -844.928899616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0885 2.5000 0.2360 3.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4594 -62.8768 -69.1519 1.9986 -0.5371 0.2078

JOB |

Energies

Energy Value Units
SCF Done: -844.928890348 Eh
Zero-point correction 0.148367 Eh
Thermal correction to Energy 0.158120 Eh
Thermal correction to Enthalpy 0.159065 Eh
Thermal correction to Gibbs Free Energy 0.112603 Eh
Sum of electronic and zero-point Energies -844.780524 Eh
Sum of electronic and thermal Energies -844.770770 Eh
Sum of electronic and thermal Enthalpies -844.769826 Eh
Sum of electronic and thermal Free Energies -844.816287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3169 2.2001 -0.0042 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9743 -61.7449 -69.2000 0.9158 0.0006 -0.0041

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