GENERAL INFO

Title: 000035682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -805.689992388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3792 1.3020 1.2917 3.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0699 -48.5777 -62.6021 -1.3817 6.1669 -2.8751

JOB |

Energies

Energy Value Units
SCF Done: -805.690015817 Eh
Zero-point correction 0.121060 Eh
Thermal correction to Energy 0.129330 Eh
Thermal correction to Enthalpy 0.130274 Eh
Thermal correction to Gibbs Free Energy 0.087020 Eh
Sum of electronic and zero-point Energies -805.568956 Eh
Sum of electronic and thermal Energies -805.560686 Eh
Sum of electronic and thermal Enthalpies -805.559741 Eh
Sum of electronic and thermal Free Energies -805.602995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5872 0.9740 0.9806 3.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5329 -49.2269 -61.2688 -2.9105 5.8038 -2.8348

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