GENERAL INFO

Title: 000081148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -921.018312220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7859 -2.4063 -1.1837 2.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5584 -72.9383 -78.2464 -6.8012 -4.1921 2.2837

JOB |

Energies

Energy Value Units
SCF Done: -921.018289544 Eh
Zero-point correction 0.159685 Eh
Thermal correction to Energy 0.170566 Eh
Thermal correction to Enthalpy 0.171510 Eh
Thermal correction to Gibbs Free Energy 0.119953 Eh
Sum of electronic and zero-point Energies -920.858604 Eh
Sum of electronic and thermal Energies -920.847724 Eh
Sum of electronic and thermal Enthalpies -920.846780 Eh
Sum of electronic and thermal Free Energies -920.898336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 -2.6640 0.1458 2.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6968 -72.4977 -78.9220 -9.2951 0.4340 0.3688

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