GENERAL INFO

Title: 000073711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -1068.92528920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9670 4.7894 -0.1673 9.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1271 -88.5075 -87.2262 -0.9961 -0.0924 -0.0870

JOB |

Energies

Energy Value Units
SCF Done: -1068.92521288 Eh
Zero-point correction 0.123273 Eh
Thermal correction to Energy 0.134822 Eh
Thermal correction to Enthalpy 0.135766 Eh
Thermal correction to Gibbs Free Energy 0.084792 Eh
Sum of electronic and zero-point Energies -1068.801940 Eh
Sum of electronic and thermal Energies -1068.790391 Eh
Sum of electronic and thermal Enthalpies -1068.789447 Eh
Sum of electronic and thermal Free Energies -1068.840421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1528 -5.9393 -0.0052 9.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0511 -89.9009 -87.2342 0.5690 -0.0318 0.0316

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