GENERAL INFO

Title: 000123368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91403
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: -1033.05738388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5162 -1.3061 0.0003 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6008 -99.7968 -87.9018 5.5431 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1033.05733798 Eh
Zero-point correction 0.147312 Eh
Thermal correction to Energy 0.158379 Eh
Thermal correction to Enthalpy 0.159324 Eh
Thermal correction to Gibbs Free Energy 0.109716 Eh
Sum of electronic and zero-point Energies -1032.910026 Eh
Sum of electronic and thermal Energies -1032.898959 Eh
Sum of electronic and thermal Enthalpies -1032.898014 Eh
Sum of electronic and thermal Free Energies -1032.947622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 0.9538 -0.0003 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7127 -97.6669 -87.9017 -8.6092 0.0002 -0.0001

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