GENERAL INFO

Title: 000082010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52547
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: -918.909166399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5132 -2.2748 -0.0806 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7785 -68.0508 -72.5800 -0.0156 0.0969 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -918.909144571 Eh
Zero-point correction 0.130088 Eh
Thermal correction to Energy 0.140264 Eh
Thermal correction to Enthalpy 0.141208 Eh
Thermal correction to Gibbs Free Energy 0.093498 Eh
Sum of electronic and zero-point Energies -918.779057 Eh
Sum of electronic and thermal Energies -918.768881 Eh
Sum of electronic and thermal Enthalpies -918.767937 Eh
Sum of electronic and thermal Free Energies -918.815647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9023 2.1522 -0.0033 2.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2905 -67.4736 -72.5800 -0.5311 0.0114 0.0337

Report data Creative Commons License
This HTML file Creative Commons License