GENERAL INFO

Title: 000037407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 2
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: -997.367159804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3232 1.5269 -2.3283 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2427 -85.4406 -83.1850 -8.7982 1.4425 -2.7261

JOB |

Energies

Energy Value Units
SCF Done: -997.367119916 Eh
Zero-point correction 0.188508 Eh
Thermal correction to Energy 0.200046 Eh
Thermal correction to Enthalpy 0.200990 Eh
Thermal correction to Gibbs Free Energy 0.148832 Eh
Sum of electronic and zero-point Energies -997.178612 Eh
Sum of electronic and thermal Energies -997.167074 Eh
Sum of electronic and thermal Enthalpies -997.166130 Eh
Sum of electronic and thermal Free Energies -997.218288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4439 0.5764 -2.6617 3.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5748 -83.9500 -81.8417 -7.9912 2.3518 -2.6757

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