GENERAL INFO

Title: 000186868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 O 3
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: -1108.21095674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5078 -3.1983 -1.8143 5.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4962 -93.9961 -89.1435 4.0867 4.4800 1.8708

JOB |

Energies

Energy Value Units
SCF Done: -1108.21097318 Eh
Zero-point correction 0.150630 Eh
Thermal correction to Energy 0.163636 Eh
Thermal correction to Enthalpy 0.164580 Eh
Thermal correction to Gibbs Free Energy 0.109922 Eh
Sum of electronic and zero-point Energies -1108.060343 Eh
Sum of electronic and thermal Energies -1108.047338 Eh
Sum of electronic and thermal Enthalpies -1108.046393 Eh
Sum of electronic and thermal Free Energies -1108.101051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5095 -3.6589 0.3507 5.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3318 -90.6945 -92.2646 6.9200 -0.4253 3.9383

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