GENERAL INFO

Title: 000181551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -918.894393225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9944 -1.4545 -2.1052 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1400 -61.5739 -75.7106 8.0806 -6.0684 -0.4602

JOB |

Energies

Energy Value Units
SCF Done: -918.894396582 Eh
Zero-point correction 0.129444 Eh
Thermal correction to Energy 0.139850 Eh
Thermal correction to Enthalpy 0.140794 Eh
Thermal correction to Gibbs Free Energy 0.090863 Eh
Sum of electronic and zero-point Energies -918.764952 Eh
Sum of electronic and thermal Energies -918.754547 Eh
Sum of electronic and thermal Enthalpies -918.753602 Eh
Sum of electronic and thermal Free Energies -918.803534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9422 -1.3678 -2.2333 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9712 -61.6756 -76.1104 8.9652 -4.8872 0.2190

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