GENERAL INFO

Title: 000012008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6740
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: -805.690825301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4642 0.7997 0.0580 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1271 -58.7222 -62.9892 1.1940 0.1341 -0.0258

JOB |

Energies

Energy Value Units
SCF Done: -805.690849740 Eh
Zero-point correction 0.119829 Eh
Thermal correction to Energy 0.128507 Eh
Thermal correction to Enthalpy 0.129451 Eh
Thermal correction to Gibbs Free Energy 0.085432 Eh
Sum of electronic and zero-point Energies -805.571021 Eh
Sum of electronic and thermal Energies -805.562343 Eh
Sum of electronic and thermal Enthalpies -805.561398 Eh
Sum of electronic and thermal Free Energies -805.605418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3890 -0.9236 0.0623 1.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3849 -58.5492 -62.9877 1.9326 -0.1935 0.0175

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