GENERAL INFO

Title: 000090726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 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: -1419.65688002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0431 1.0115 -0.0931 5.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2303 -104.2864 -93.2917 -5.9316 -2.9688 -2.2569

JOB |

Energies

Energy Value Units
SCF Done: -1419.65693736 Eh
Zero-point correction 0.178308 Eh
Thermal correction to Energy 0.192008 Eh
Thermal correction to Enthalpy 0.192952 Eh
Thermal correction to Gibbs Free Energy 0.135921 Eh
Sum of electronic and zero-point Energies -1419.478630 Eh
Sum of electronic and thermal Energies -1419.464929 Eh
Sum of electronic and thermal Enthalpies -1419.463985 Eh
Sum of electronic and thermal Free Energies -1419.521017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9072 -1.4601 -0.5042 5.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6085 -98.3122 -95.3033 4.2162 -6.0264 1.9951

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