GENERAL INFO

Title: 000097289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63657
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: -919.865010213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9914 2.6013 -0.0002 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3349 -70.4026 -81.2285 1.8488 0.0000 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -919.865024869 Eh
Zero-point correction 0.138651 Eh
Thermal correction to Energy 0.148187 Eh
Thermal correction to Enthalpy 0.149131 Eh
Thermal correction to Gibbs Free Energy 0.103562 Eh
Sum of electronic and zero-point Energies -919.726374 Eh
Sum of electronic and thermal Energies -919.716838 Eh
Sum of electronic and thermal Enthalpies -919.715893 Eh
Sum of electronic and thermal Free Energies -919.761463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1985 2.3416 0.0002 3.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6911 -70.1909 -81.2282 -2.9415 -0.0001 0.0015

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