GENERAL INFO

Title: 000016321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10794
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: -955.753678699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5978 -2.3164 0.0101 3.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1906 -65.1200 -77.4179 11.3445 -0.0397 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -955.753666402 Eh
Zero-point correction 0.114447 Eh
Thermal correction to Energy 0.123702 Eh
Thermal correction to Enthalpy 0.124646 Eh
Thermal correction to Gibbs Free Energy 0.079298 Eh
Sum of electronic and zero-point Energies -955.639219 Eh
Sum of electronic and thermal Energies -955.629964 Eh
Sum of electronic and thermal Enthalpies -955.629020 Eh
Sum of electronic and thermal Free Energies -955.674368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6972 -2.1996 -0.0098 3.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3579 -64.3229 -77.4178 -11.0155 -0.0434 -0.0153

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