GENERAL INFO

Title: 000096496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -919.864860214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7429 -1.2011 0.0000 2.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9139 -66.3968 -81.2174 -10.3958 0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -919.864841390 Eh
Zero-point correction 0.138667 Eh
Thermal correction to Energy 0.148208 Eh
Thermal correction to Enthalpy 0.149152 Eh
Thermal correction to Gibbs Free Energy 0.103584 Eh
Sum of electronic and zero-point Energies -919.726175 Eh
Sum of electronic and thermal Energies -919.716633 Eh
Sum of electronic and thermal Enthalpies -919.715689 Eh
Sum of electronic and thermal Free Energies -919.761257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6927 -1.3103 0.0000 2.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6756 -65.6968 -81.2172 10.3982 0.0006 -0.0008

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