GENERAL INFO

Title: 000096133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64547
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: -955.748740590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4154 -3.1360 0.0101 6.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6523 -72.2562 -77.4406 6.5307 -0.0289 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -955.748690871 Eh
Zero-point correction 0.114458 Eh
Thermal correction to Energy 0.123695 Eh
Thermal correction to Enthalpy 0.124640 Eh
Thermal correction to Gibbs Free Energy 0.079317 Eh
Sum of electronic and zero-point Energies -955.634233 Eh
Sum of electronic and thermal Energies -955.624995 Eh
Sum of electronic and thermal Enthalpies -955.624051 Eh
Sum of electronic and thermal Free Energies -955.669374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0268 -3.7272 0.0091 6.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2729 -74.4994 -77.4401 6.0227 -0.0245 0.0191

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