GENERAL INFO

Title: 000023879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -955.694325620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7268 -0.6473 -0.0041 1.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7716 -72.9802 -77.4317 16.1184 0.0902 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -955.694308131 Eh
Zero-point correction 0.112049 Eh
Thermal correction to Energy 0.122905 Eh
Thermal correction to Enthalpy 0.123849 Eh
Thermal correction to Gibbs Free Energy 0.072877 Eh
Sum of electronic and zero-point Energies -955.582260 Eh
Sum of electronic and thermal Energies -955.571403 Eh
Sum of electronic and thermal Enthalpies -955.570459 Eh
Sum of electronic and thermal Free Energies -955.621431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6648 0.7931 0.0045 1.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6354 -69.8768 -77.4324 -16.0807 0.0221 0.0166

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