GENERAL INFO

Title: 000078295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1033.07054042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1171 1.3642 1.3519 3.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1378 -75.4971 -92.9654 -0.5767 5.7494 -2.0256

JOB |

Energies

Energy Value Units
SCF Done: -1033.07054441 Eh
Zero-point correction 0.148461 Eh
Thermal correction to Energy 0.159750 Eh
Thermal correction to Enthalpy 0.160694 Eh
Thermal correction to Gibbs Free Energy 0.110616 Eh
Sum of electronic and zero-point Energies -1032.922083 Eh
Sum of electronic and thermal Energies -1032.910794 Eh
Sum of electronic and thermal Enthalpies -1032.909850 Eh
Sum of electronic and thermal Free Energies -1032.959928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3522 0.7502 1.2659 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7389 -75.5931 -92.5676 -2.1791 5.9843 -0.8201

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